(Q57971613)

https://api.crossref.org/works/10.1002%2FANGE.200802019

A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulations

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

21 January 2018

Computational enzymology

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Simulating enzyme reactions: challenges and perspectives

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Quantum mechanical methods for enzyme kinetics

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Modeling biotransformation reactions by combined quantum mechanical/molecular mechanical approaches: from structure to activity

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Combined quantum and molecular mechanics calculations on metalloproteins.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Modelling enzyme reaction mechanisms, specificity and catalysis.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Ab initio quantum chemical and mixed quantum mechanics/molecular mechanics (QM/MM) methods for studying enzymatic catalysis

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

QM/MM: what have we learned, where are we, and where do we go from here?

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

21 January 2018

QM/MM studies of enzymes

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

QM/MM Methods for Biological Systems

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Free energies of chemical reactions in solution and in enzymes with ab initio quantum mechanics/molecular mechanics methods

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

How enzymes work: analysis by modern rate theory and computer simulations

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Multidimensional tunneling, recrossing, and the transmission coefficient for enzymatic reactions

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Mechanisms and free energies of enzymatic reactions

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Simulation of 59Co NMR chemical shifts in aqueous solution

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Computer simulation of zeolite structure and reactivity using embedded cluster methods

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Identification and Characterization of Active Sites and Their Catalytic Processes—the Cu/ZnO Methanol Catalyst

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Computational approaches to the determination of active site structures and reaction mechanisms in heterogeneous catalysts.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

QM/MM modelling of the TS-1 catalyst using HPCx

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Simulations of liquid ammonia based on the combined quantum mechanical/molecular mechanical (QM/MM) approach.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Elucidation of hydrolysis mechanisms for fatty acid amide hydrolase and its Lys142Ala variant via QM/MM simulations.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Understanding Rate Accelerations for Diels-Alder Reactions in Solution Using Enhanced QM/MM Methodology.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Why urea eliminates ammonia rather than hydrolyzes in aqueous solution

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Computation of Accurate Activation Barriers for Methyl-Transfer Reactions of Sulfonium and Ammonium Salts in Aqueous Solution

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Adaptive partitioning in combined quantum mechanical and molecular mechanical calculations of potential energy functions for multiscale simulations.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Looking at self-consistent-charge density functional tight binding from a semiempirical perspective.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

High-accuracy computation of reaction barriers in enzymes.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Chemical accuracy in QM/MM calculations on enzyme-catalysed reactions.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Toward accurate barriers for enzymatic reactions: QM/MM case study on p-hydroxybenzoate hydroxylase

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Computer simulations of enzyme catalysis: methods, progress, and insights

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

A point-charge force field for molecular mechanics simulations of proteins based on condensed-phase quantum mechanical calculations

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

All-atom empirical potential for molecular modeling and dynamics studies of proteins

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

The GROMOS Biomolecular Simulation Program Package

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Empirical force fields for biological macromolecules: overview and issues.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Combining Quantum Mechanics Methods with Molecular Mechanics Methods in ONIOM.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Hybrid Models for Combined Quantum Mechanical and Molecular Mechanical Approaches

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Calculations of electrostatic interactions in biological systems and in solutions

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Accounting for polarization in molecular simulation

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Polarizable Force Fields: History, Test Cases, and Prospects

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Development of a simple, self-consistent polarizable model for liquid water

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

CHARMM fluctuating charge force field for proteins: I parameterization and application to bulk organic liquid simulations.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

CHARMM fluctuating charge force field for proteins: II protein/solvent properties from molecular dynamics simulations using a nonadditive electrostatic model.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Strike a balance: optimization of backbone torsion parameters of AMBER polarizable force field for simulations of proteins and peptides

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Development of a polarizable force field for proteins via ab initio quantum chemistry: first generation model and gas phase tests

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Consistent treatment of inter- and intramolecular polarization in molecular mechanics calculations

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

The Design of a Next Generation Force Field: The X-POL Potential

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Solvatochromic Shifts of the n → π* Transition of Acetone from Steam Vapor to Ambient Aqueous Solution: A Combined Configuration Interaction QM/MM Simulation Study Incorporating Solvent Polarization

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Combined QM/MM Molecular Dynamics Study on a Condensed-Phase SN2 Reaction at Nitrogen: The Effect of Explicitly Including Solvent Polarization

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

QM-MM interactions in simulations of liquid water using combined semi-empirical/classical Hamiltonians.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Classical polarization in hybrid QM/MM methods.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Self-Consistent Polarization of the Boundary in the Redistributed Charge and Dipole Scheme for Combined Quantum-Mechanical and Molecular-Mechanical Calculations

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Reliable treatment of electrostatics in combined QM/MM simulation of macromolecules

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

pKa calculations in solution and proteins with QM/MM free energy perturbation simulations: a quantitative test of QM/MM protocols.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

An Efficient Linear-Scaling Ewald Method for Long-Range Electrostatic Interactions in Combined QM/MM Calculations.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Active site dynamics in protein molecules: a stochastic boundary molecular-dynamics approach.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Efficiency and Accuracy of the Generalized Solvent Boundary Potential for Hybrid QM/MM Simulations: Implementation for Semiempirical Hamiltonians.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Lennard-Jones parameters for the combined QM/MM method using the B3LYP/6-31G*/AMBER potential

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Zeolite Structure and Reactivity by Combined Quantum-Chemical−Classical Calculations

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

AddRemove: A new link model for use in QM/MM studies

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Optimization of quantum mechanical molecular mechanical partitioning schemes: Gaussian delocalization of molecular mechanical charges and the double link atom method

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Frontier Bonds in QM/MM Methods: A Comparison of Different Approaches

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Redistributed charge and dipole schemes for combined quantum mechanical and molecular mechanical calculations.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

QUASI: A general purpose implementation of the QM/MM approach and its application to problems in catalysis

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Adjusted Connection Atoms for Combined Quantum Mechanical and Molecular Mechanical Methods

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Simple minimum principle to derive a quantum-mechanical/molecular-mechanical method

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Variational optimization of effective atom centered potentials for molecular properties

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Multicentered valence electron effective potentials: A solution to the link atom problem for ground and excited electronic states

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

YinYang atom: a simple combined ab initio quantum mechanical molecular mechanical model.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Design-atom approach for the quantum mechanical/molecular mechanical covalent boundary: a design-carbon atom with five valence electrons

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Specific force field parameters determination for the hybrid ab initio QM/MM LSCF method.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

On the suitability of strictly localized orbitals for hybrid QM/MM calculations

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Combining Self-Consistent-Charge Density-Functional Tight-Binding (SCC-DFTB) with Molecular Mechanics by the Generalized Hybrid Orbital (GHO) Method

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Generalized Hybrid Orbital (GHO) Method for Combining Ab Initio Hartree−Fock Wave Functions with Molecular Mechanics

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Generalized hybrid-orbital method for combining density functional theory with molecular mechanicals

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Effective Fragment Method for Modeling Intermolecular Hydrogen-Bonding Effects on Quantum Mechanical Calculations

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

The Effective Fragment Potential Method: A QM-Based MM Approach to Modeling Environmental Effects in Chemistry

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Enzymatic Reactions of Triosephosphate Isomerase: A Theoretical Calibration Study

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Comparison of different quantum mechanical/molecular mechanics boundary treatments in the reaction of the hepatitis C virus NS3 protease with the NS5A/5B substrate

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

On possible pitfalls in ab initio quantum mechanics/molecular mechanics minimization approaches for studies of enzymatic reactions

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Exploring potential energy surfaces for chemical reactions: an overview of some practical methods

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Linear scaling geometry optimisation and transition state search in hybrid delocalised internal coordinates

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Geometry optimization with QM/MM, ONIOM, and other combined methods. I. Microiterations and constraints.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Exploiting QM/MM Capabilities in Geometry Optimization: A Microiterative Approach Using Electrostatic Embedding.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Computing kinetic isotope effects for chorismate mutase with high accuracy. A new DFT/MM strategy.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Improving the QM/MM Description of Chemical Processes: A Dual Level Strategy To Explore the Potential Energy Surface in Very Large Systems

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Parallel iterative reaction path optimization in ab initio quantum mechanical/molecular mechanical modeling of enzyme reactions.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Reaction path determination for quantum mechanical/molecular mechanical modeling of enzyme reactions by combining first order and second order "chain-of-replicas" methods

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

A priori evaluation of aqueous polarization effects through Monte Carlo QM-MM simulations.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Enzymatic Hydroxylation inp-Hydroxybenzoate Hydroxylase: A Case Study for QM/MM Molecular Dynamics

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Unified Approach for Molecular Dynamics and Density-Functional Theory

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Modeling anticancer drug-DNA interactions via mixed QM/MM molecular dynamics simulations

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Combined quantum mechanical and molecular mechanics studies of the electron-transfer reactions involving carbon tetrachloride in solution

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Combinedab initioand Free Energy Calculations To Study Reactions in Enzymes and Solution: Amide Hydrolysis in Trypsin and Aqueous Solution

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

QM/MM Free-Energy Perturbation Compared to Thermodynamic Integration and Umbrella Sampling: Application to an Enzymatic Reaction

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Towards accurate ab initio QM/MM calculations of free-energy profiles of enzymatic reactions

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Chaperoned alchemical free energy simulations: a general method for QM, MM, and QM/MM potentials

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Simulated scaling method for localized enhanced sampling and simultaneous "alchemical" free energy simulations: a general method for molecular mechanical, quantum mechanical, and quantum mechanical/molecular mechanical simulations.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Nonequilibrium Equality for Free Energy Differences

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Equilibrium free-energy differences from nonequilibrium measurements: A master-equation approach

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Nonequilibrium Measurements of Free Energy Differences for Microscopically Reversible Markovian Systems

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Entropy production fluctuation theorem and the nonequilibrium work relation for free energy differences

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Calculating potentials of mean force from steered molecular dynamics simulations

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Statistical mechanical derivation of Jarzynski's identity for thermostated non-Hamiltonian dynamics.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Equilibrium free energies from fast-switching trajectories with large time steps.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Energetics of glycerol conduction through aquaglyceroporin GlpF.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Free energy calculation from steered molecular dynamics simulations using Jarzynski’s equality

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

A proficient enzyme: insights on the mechanism of orotidine monophosphate decarboxylase from computer simulations

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Multiple-steering QM-MM calculation of the free energy profile in chorismate mutase

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Autoionization in liquid water

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Transition path sampling: throwing ropes over rough mountain passes, in the dark.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Unprejudiced identification of reaction mechanisms from biased transition path sampling.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

How enzyme dynamics helps catalyze a reaction in atomic detail: a transition path sampling study

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Escaping free-energy minima

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Efficient exploration of reactive potential energy surfaces using Car-Parrinello molecular dynamics.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Reconstructing the density of states by history-dependent metadynamics.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Mapping potential energy surfaces.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

A recipe for the computation of the free energy barrier and the lowest free energy path of concerted reactions.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Efficient reconstruction of complex free energy landscapes by multiple walkers metadynamics.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Equilibrium Free Energies from Nonequilibrium Metadynamics

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Metadynamics as a tool for exploring free energy landscapes of chemical reactions

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

On the convergence improvement in the metadynamics simulations: a Wang-Landau recursion approach.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Local elevation: a method for improving the searching properties of molecular dynamics simulation.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Predicting slow structural transitions in macromolecular systems: Conformational flooding

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Efficient, Multiple-Range Random Walk Algorithm to Calculate the Density of States

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Determining the density of states for classical statistical models: A random walk algorithm to produce a flat histogram

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Structure and function of vanadium haloperoxidases

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

QM/MM metadynamics study of the direct decarboxylation mechanism for orotidine-5'-monophosphate decarboxylase using two different QM regions: acceleration too small to explain rate of enzyme catalysis

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

QM/MM Minimum Free Energy Path: Methodology and Application to Triosephosphate Isomerase

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Quantum chemical geometry optimizations in proteins using crystallographic raw data

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Quantum chemistry can locally improve protein crystal structures.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Protonation status of metal-bound ligands can be determined by quantum refinement

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

The protonation status of compound II in myoglobin, studied by a combination of experimental data and quantum chemical calculations: quantum refinement.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Structures of the high-valent metal-ion haem-oxygen intermediates in peroxidases, oxygenases and catalases.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

NMR structure determination of proteins supplemented by quantum chemical calculations: detailed structure of the Ca2+ sites in the EGF34 fragment of protein S.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Assigning the protonation states of the key aspartates in β-Secretase using QM/MM X-ray structure refinement

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Color Tuning in Rhodopsins: The Mechanism for the Spectral Shift between Bacteriorhodopsin and Sensory Rhodopsin II

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Computational studies of the primary phototransduction event in visual rhodopsin.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

51V NMR chemical shifts calculated from QM/MM models of vanadium chloroperoxidase

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Toward identification of the compound I reactive intermediate in cytochrome P450 chemistry: a QM/MM study of its EPR and Mössbauer parameters

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

QM/MM calculations with DFT for taking into account protein effects on the EPR and optical spectra of metalloproteins. Plastocyanin as a case study

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Spectroscopic and computational evaluation of the structure of the high-spin Fe(IV)-oxo intermediates in taurine: alpha-ketoglutarate dioxygenase from Escherichia coli and its His99Ala ligand variant.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Photoactivation of the photoactive yellow protein: why photon absorption triggers a trans-to-cis Isomerization of the chromophore in the protein

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Ultrafast Deactivation of an Excited Cytosine−Guanine Base Pair in DNA

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Systematic QM/MM investigation of factors that affect the cytochrome P450-catalyzed hydrogen abstraction of camphor.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Common system setup for the entire catalytic cycle of cytochrome P450(cam) in quantum mechanical/molecular mechanical studies.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Flavoprotein monooxygenases, a diverse class of oxidative biocatalysts

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Frontier orbital study on the 4-hydroxybenzoate-3-hydroxylase-dependent activity with benzoate derivatives.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Molecular dynamics study of oxygenation reactions catalysed by the enzyme p-hydroxybenzoate hydroxylase

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Bridging the gap between thermodynamic integration and umbrella sampling provides a novel analysis method: "Umbrella integration".

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

A hybrid potential reaction path and free energy study of the chorismate mutase reaction

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Substrate conformational transitions in the active site of chorismate mutase: their role in the catalytic mechanism

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Contributions of conformational compression and preferential transition state stabilization to the rate enhancement by chorismate mutase.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Enzymes do what is expected (chalcone isomerase versus chorismate mutase).

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Comparison of Formation of Reactive Conformers (NACs) for the Claisen Rearrangement of Chorismate to Prephenate in Water and in the E. coli Mutase: The Efficiency of the Enzyme Catalysis

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Just a near attack conformer for catalysis (chorismate to prephenate rearrangements in water, antibody, enzymes, and their mutants).

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

The near attack conformation approach to the study of the chorismate to prephenate reaction

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Apparent NAC effect in chorismate mutase reflects electrostatic transition state stabilization

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Preorganization and reorganization as related factors in enzyme catalysis: the chorismate mutase case

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

A comparative study of claisen and cope rearrangements catalyzed by chorismate mutase. An insight into enzymatic efficiency: transition state stabilization or substrate preorganization?

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Conformational effects in enzyme catalysis: QM/MM free energy calculation of the 'NAC' contribution in chorismate mutase

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Multiple high-level QM/MM reaction paths demonstrate transition-state stabilization in chorismate mutase: correlation of barrier height with transition-state stabilization

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

A definitive mechanism for chorismate mutase

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Transition state stabilization and substrate strain in enzyme catalysis: ab initio QM/MM modelling of the chorismate mutase reaction.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Differential transition-state stabilization in enzyme catalysis: quantum chemical analysis of interactions in the chorismate mutase reaction and prediction of the optimal catalytic field.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

The catalytic power of enzymes: conformational selection or transition state stabilization?

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Understanding the Role of Active‐Site Residues in Chorismate Mutase Catalysis from Molecular‐Dynamics Simulations

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

QM/MM calculations of kinetic isotope effects in the chorismate mutase active site

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Exploring the quantum mechanical/molecular mechanical replica path method: a pathway optimization of the chorismate to prephenate Claisen rearrangement catalyzed by chorismate mutase

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

All electron quantum chemical calculation of the entire enzyme system confirms a collective catalytic device in the chorismate mutase reaction

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Structure and chemistry of cytochrome P450.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Theoretical perspective on the structure and mechanism of cytochrome P450 enzymes.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

The elusive oxidant species of cytochrome P450 enzymes: characterization by combined quantum mechanical/molecular mechanical (QM/MM) calculations

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Peripheral heme substituents control the hydrogen-atom abstraction chemistry in cytochromes P450.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Quantum mechanical/molecular mechanical investigation of the mechanism of C-H hydroxylation of camphor by cytochrome P450cam: theory supports a two-state rebound mechanism

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Cytochrome P450CAM enzymatic catalysis cycle: a quantum mechanics/molecular mechanics study

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

The Resting State of P450cam: A QM/MM Study

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

QM/MM Study of the Product−Enzyme Complex in P450camCatalysis

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Combined Quantum Mechanical/Molecular Mechanical Study on the Pentacoordinated Ferric and Ferrous Cytochrome P450camComplexes

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Substrate binding in the active site of cytochrome P450cam

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

The effect of heme environment on the hydrogen abstraction reaction of camphor in P450cam catalysis: a QM/MM study

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

QM/MM study of mechanisms for compound I formation in the catalytic cycle of cytochrome P450cam.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Mechanisms of reaction in cytochrome P450: Hydroxylation of camphor in P450cam.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

What is the Active Species of Cytochrome P450 during Camphor Hydroxylation? QM/MM Studies of Different Electronic States of Compound I and of Reduced and Oxidized Iron−Oxo Intermediates

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Combined QM/MM calculations of active-site vibrations in binding process of P450cam to putidaredoxin

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Quantum and Molecular Mechanical Study of the First Proton Transfer in the Catalytic Cycle of Cytochrome P450cam and Its Mutant D251N

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Multireference ab initio quantum mechanics/molecular mechanics study on intermediates in the catalytic cycle of cytochrome P450(cam).

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

New Features in the Catalytic Cycle of Cytochrome P450 during the Formation of Compound I from Compound 0

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Two states and two more in the mechanisms of hydroxylation and epoxidation by cytochrome P450.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

QM/MM study of the active species of the human cytochrome P450 3A4, and the influence thereof of the multiple substrate binding

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Principal active species of horseradish peroxidase, compound I: a hybrid quantum mechanical/molecular mechanical study

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

QM/MM studies of the electronic structure of the compound I intermediate in cytochrome c peroxidase and ascorbate peroxidase

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

QM/MM modeling of compound I active species in cytochrome P450, cytochrome C peroxidase, and ascorbate peroxidase

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Compound I of Nitric Oxide Synthase: The Active Site Protonation State

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

In silico design of a mutant of cytochrome P450 containing selenocysteine

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

The Poulos−Kraut Mechanism of Compound I Formation in Horseradish Peroxidase: A QM/MM Study

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Two-State Reactivity, Electromerism, Tautomerism, and “Surprise” Isomers in the Formation of Compound II of the Enzyme Horseradish Peroxidase from the Principal Species, Compound I

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Water-assisted oxo mechanism for heme metabolism

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Combined quantum mechanical and molecular mechanical simulations of one- and two-electron reduction potentials of flavin cofactor in water, medium-chain acyl-CoA dehydrogenase, and cholesterol oxidase

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Mechanistic implications of the cysteine-nicotinamide adduct in aldehyde dehydrogenase based on quantum mechanical/molecular mechanical simulations

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Hydride transfer reaction catalyzed by hyperthermophilic dihydrofolate reductase is dominated by quantum mechanical tunneling and is promoted by both inter- and intramonomeric correlated motions.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Calculation of a Complete Enzymic Reaction Surface: Reaction and Activation Free Energies for Hydride-Ion Transfer in Dihydrofolate Reductase.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Atomic description of an enzyme reaction dominated by proton tunneling

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Tunneling and classical paths for proton transfer in an enzyme reaction dominated by tunneling: oxidation of tryptamine by aromatic amine dehydrogenase.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

A PM3/d specific reaction parameterization for iron atom in the hydrogen abstraction catalyzed by soybean lipoxygenase-1.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

The Effect of a Water Molecule on the Mechanism of Formation of Compound 0 in Horseradish Peroxidase

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

The structures and electronic configuration of compound I intermediates of Helicobacter pylori and Penicillium vitale catalases determined by X-ray crystallography and QM/MM density functional theory calculations

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Modeling of ligation-induced helix/loop displacements in myoglobin: toward an understanding of hemoglobin allostery.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

The Fe-CO bond energy in myoglobin: a QM/MM study of the effect of tertiary structure

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Structural characterization of the fleeting ferric peroxo species in myoglobin: experiment and theory

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Intermediates in dioxygen activation by methane monooxygenase: a QM/MM study

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Catalytic mechanism of dopamine beta-monooxygenase mediated by Cu(III)-oxo.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

The Catalytic Mechanism of Peptidylglycine α-Hydroxylating Monooxygenase Investigated by Computer Simulation

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Conversion of methane to methanol at the mononuclear and dinuclear copper sites of particulate methane monooxygenase (pMMO): a DFT and QM/MM study.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Mechanism of nitrite reduction at T2Cu centers: electronic structure calculations of catalysis by copper nitrite reductase and by synthetic model compounds

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Structure and redox properties of the protein, rubredoxin, and its ligand and metal mutants studied by electronic structure calculation

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Active site structures and the redox properties of blue copper proteins: atomic resolution structure of azurin II and electronic structure calculations of azurin, plastocyanin and stellacyanin.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Optical spectra of Cu(II)-azurin by hybrid TDDFT-molecular dynamics simulations.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Is the protein surrounding the active site critical for hydrogen peroxide reduction by selenoprotein glutathione peroxidase? An ONIOM study.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Determination of the ΔpKa between the active site cysteines of thioredoxin and DsbA

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Mechanism of methanol oxidation by quinoprotein methanol dehydrogenase

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Red light in chemiluminescence and yellow-green light in bioluminescence: color-tuning mechanism of firefly, Photinus pyralis, studied by the symmetry-adapted cluster-configuration interaction method

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Implicit versus explicit solvent in free energy calculations of enzyme catalysis: Methyl transfer catalyzed by catechol O-methyltransferase

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Catalytic mechanism and product specificity of the histone lysine methyltransferase SET7/9: an ab initio QM/MM-FE study with multiple initial structures.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Mechanism of histone methylation catalyzed by protein lysine methyltransferase SET7/9 and origin of product specificity

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Ab initio quantum mechanical/molecular mechanical molecular dynamics simulation of enzyme catalysis: the case of histone lysine methyltransferase SET7/9.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Histone lysine methyltransferase SET7/9: formation of a water channel precedes each methyl transfer

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

A quantum mechanics/molecular mechanics study of the catalytic mechanism and product specificity of viral histone lysine methyltransferase.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

The mechanism of M.HhaI DNA C5 cytosine methyltransferase enzyme: a quantum mechanics/molecular mechanics approach

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Catalytic mechanism and product specificity of rubisco large subunit methyltransferase: QM/MM and MD investigations

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Role of each residue in catalysis in the active site of pyrimidine nucleoside phosphorylase from Bacillus subtilis: a hybrid QM/MM study

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

How does activation loop phosphorylation modulate catalytic activity in the cAMP-dependent protein kinase: a theoretical study

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Phosphorylation reaction in cAPK protein kinase-free energy quantum mechanical/molecular mechanics simulations

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

A computational study of the protein-ligand interactions in CDK2 inhibitors: using quantum mechanics/molecular mechanics interaction energy as a predictor of the biological activity.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Computational study of the phosphoryl transfer catalyzed by a cyclin-dependent kinase.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Hybrid quantum mechanical/molecular mechanical molecular dynamics simulations of HIV-1 integrase/inhibitor complexes.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

DNA polymerase beta catalysis: are different mechanisms possible?

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

A water-mediated and substrate-assisted catalytic mechanism for Sulfolobus solfataricus DNA polymerase IV.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Theoretical studies on farnesyl transferase: Evidence for thioether product coordination to the active-site zinc sphere

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Catalytic mechanism of glycosyltransferases: hybrid quantum mechanical/molecular mechanical study of the inverting N-acetylglucosaminyltransferase I.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

A quantum mechanics/molecular mechanics study of the catalytic mechanism of the thymidylate synthase.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Modeling enzymatic processes: A molecular simulation analysis of the origins of regioselectivity

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

The importance of dynamics in substrate-assisted catalysis and specificity

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Molecular Modeling the Reaction Mechanism of Serine-Carboxyl Peptidases.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

The QM/MM molecular dynamics and free energy simulations of the acylation reaction catalyzed by the serine-carboxyl peptidase kumamolisin-As

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

A quantum mechanics/molecular mechanics study of the reaction mechanism of the hepatitis C virus NS3 protease with the NS5A/5B substrate

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Binding of phosphinate and phosphonate inhibitors to aspartic proteases: a first-principles study

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Molecular dynamics simulations of the catalytic pathway of a cysteine protease: a combined QM/MM study of human cathepsin K.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Molecular mechanisms of antibiotic resistance: QM/MM modelling of deacylation in a class A beta-lactamase

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Catalytic mechanism of class B2 metallo-beta-lactamase

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Inhibitor binding by metallo-beta-lactamase IMP-1 from Pseudomonas aeruginosa: quantum mechanical/molecular mechanical simulations.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Quantum chemical study on the coordination environment of the catalytic zinc ion in matrix metalloproteinases.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

In-situ synthesis of a tacrine-triazole-based inhibitor of acetylcholinesterase: configurational selection imposed by steric interactions.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Acetylcholinesterase: mechanisms of covalent inhibition of wild-type and H447I mutant determined by computational analyses

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Modeling evolution of hydrogen bonding and stabilization of transition states in the process of cocaine hydrolysis catalyzed by human butyrylcholinesterase

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Substrate distortion in the Michaelis complex of Bacillus 1,3-1,4-beta-glucanase. Insight from first principles molecular dynamics simulations

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

The reaction mechanism of paraoxon hydrolysis by phosphotriesterase from combined QM/MM simulations

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Characterization of a catalytic ligand bridging metal ions in phosphodiesterases 4 and 5 by molecular dynamics simulations and hybrid quantum mechanical/molecular mechanical calculations

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Contributions of long-range electrostatic interactions to 4-chlorobenzoyl-CoA dehalogenase catalysis: a combined theoretical and experimental study

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

A combined ONIOM quantum chemical-molecular dynamics study of zinc-uracil bond breaking in yeast cytosine deaminase.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Catalytic mechanism of guanine deaminase: an ONIOM and molecular dynamics study.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Proton shuttles and phosphatase activity in soluble epoxide hydrolase

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

"Proton holes" in long-range proton transfer reactions in solution and enzymes: A theoretical analysis

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Computational mutation analysis of hydrogen abstraction and radical rearrangement steps in the catalysis of coenzyme B12-dependent diol dehydratase.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Theoretical and experimental determination on two substrates turned over by 4-oxalocrotonate tautomerase

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Understanding the enzymatic activity of 4-oxalocrotonate tautomerase and its mutant analogues: a computational study.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Substrate Orientation in 4-Oxalocrotonate Tautomerase and Its Effect on QM/MM Energy Profiles

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

On the ionization state of the substrate in the active site of glutamate racemase. A QM/MM study about the importance of being zwitterionic.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Transition state stabilization and alpha-amino carbon acidity in alanine racemase.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

A combined quantum mechanical and molecular mechanical study of the reaction mechanism and alpha-amino acidity in alanine racemase

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Coupling of hydrogenic tunneling to active-site motion in the hydrogen radical transfer catalyzed by a coenzyme B12-dependent mutase

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Origin and consequences of steric strain in the rhodopsin binding pocket

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

An opsin shift in rhodopsin: retinal S0-S1 excitation in protein, in solution, and in the gas phase.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Theoretical Studies on the Color-Tuning Mechanism in Retinal Proteins.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Structural and energetic determinants of primary proton transfer in bacteriorhodopsin.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Computational analysis of the proton translocation from Asp96 to schiff base in bacteriorhodopsin.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Exploring the molecular mechanism for color distinction in humans.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Computational study of the absorption spectra of green fluorescent protein mutants.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Ground-state structures and vertical excitations for the kindling fluorescent protein asFP595.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Quantum mechanics/molecular mechanics structural models of the oxygen-evolving complex of photosystem II.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Quantum mechanics/molecular mechanics calculation of the Raman spectra of the phycocyanobilin chromophore in alpha-C-phycocyanin

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Computer simulation of the interaction of Cu(I) with cys residues at the binding site of the yeast metallochaperone Cu(I)-Atx1.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Latrunculin analogues with improved biological profiles by "diverted total synthesis": preparation, evaluation, and computational analysis

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Insights into the chemomechanical coupling of the myosin motor from simulation of its ATP hydrolysis mechanism.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Mechanism of the myosin catalyzed hydrolysis of ATP as rationalized by molecular modeling

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Role of the arginine finger in Ras.RasGAP revealed by QM/MM calculations

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Polarization effects and charge transfer in the KcsA potassium channel.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

The protonation state of the Glu-71/Asp-80 residues in the KcsA potassium channel: a first-principles QM/MM molecular dynamics study

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Molecular determinants for binding of ammonium ion in the ammonia transporter AmtB-A quantum chemical analysis

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Deprotonation Mechanism of NH4+ in theEscherichia coli Ammonium Transporter AmtB: Insight from QM and QM/MM Calculations

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Hybrid coupled cluster and molecular dynamics approach: application to the excitation spectrum of cytosine in the native DNA environment.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

A QM/MM study of cisplatin-DNA oligonucleotides: from simple models to realistic systems

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Binding of novel azole-bridged dinuclear platinum(II) anticancer drugs to DNA: insights from hybrid QM/MM molecular dynamics simulations

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Duocarmycins binding to DNA investigated by molecular simulation

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Anthramycin-DNA binding explored by molecular simulations.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

A QM/MM Study of the Bergman Reaction of Dynemicin A in the Minor Groove of DNA

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Computational Studies of Enzyme-Catalyzed Reactions: Where Are We in Predicting Mechanisms and in Understanding the Nature of Enzyme Catalysis?

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Theoretical insights in enzyme catalysis

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Electrostatic basis for enzyme catalysis

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Computational approaches: reaction trajectories, structures, and atomic motions. Enzyme reactions and proficiency

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Transition state theory can be used in studies of enzyme catalysis: lessons from simulations of tunnelling and dynamical effects in lipoxygenase and other systems

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Dynamical contributions to enzyme catalysis: critical tests of a popular hypothesis

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Computational and theoretical methods to explore the relation between enzyme dynamics and catalysis

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Molecular Architecture and Biological Reactions

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

QM/MM Study on the Catalytic Mechanism of Benzene Hydroxylation over Fe−ZSM-5

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Fast linear scaling second-order Møller-Plesset perturbation theory (MP2) using local and density fitting approximations

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

A Variational Definition of Electrostatic Potential Derived Charges

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Assessing the Accuracy of Metadynamics†

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Substrate polarization in enzyme catalysis: QM/MM analysis of the effect of oxaloacetate polarization on acetyl-CoA enolization in citrate synthase

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Ab initio QM/MM modelling of acetyl-CoA deprotonation in the enzyme citrate synthase

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Gas-Phase DNA Oligonucleotide Structures. A QM/MM and Atoms in Molecules Study

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Solvent Effects on Charge Spatial Extent in DNA and Implications for Transfer

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Chapter 7 Empirical Force Fields for Proteins: Current Status and Future Directions

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Polarizable Empirical Force Field for Alkanes Based on the Classical Drude Oscillator Model

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Determination of Electrostatic Parameters for a Polarizable Force Field Based on the Classical Drude Oscillator

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Determination of extremely localized molecular orbitals and their application to quantum mechanics/molecular mechanics methods and to the study of intramolecular hydrogen bonding

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Extremely localized molecular orbitals: theory and applications

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

Frozen core orbitals as an alternative to specific frontier bond potential in hybrid Quantum Mechanics/Molecular Mechanics methods

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019

An efficient direct method for geometry optimization of large molecules in internal coordinates

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANGE.200802019