(Q58072647)

Mechanistic alternatives in phosphate monoester hydrolysis: what conclusions can be drawn from available experimental data?

21 January 2018

1 reference

Electrostatic basis for enzyme catalysis

21 January 2018

1 reference

Structure/function correlations of proteins using MM, QM/MM, and related approaches: methods, concepts, pitfalls, and current progress

21 January 2018

1 reference

Progress in ab initio QM/MM free-energy simulations of electrostatic energies in proteins: accelerated QM/MM studies of pKa, redox reactions and solvation free energies

21 January 2018

1 reference

Theoretical studies of enzymic reactions: dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme

21 January 2018

1 reference

QM/MM methods for biomolecular systems

21 January 2018

1 reference

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

21 January 2018

1 reference

Accelerating QM/MM free energy calculations: representing the surroundings by an updated mean charge distribution

21 January 2018

1 reference

Using the constrained DFT approach in generating diabatic surfaces and off diagonal empirical valence bond terms for modeling reactions in condensed phases

21 January 2018

1 reference

On the relationship between folding and chemical landscapes in enzyme catalysis

21 January 2018

1 reference

Cold adaptation of enzyme reaction rates.

21 January 2018

1 reference

On the relationship between thermal stability and catalytic power of enzymes

21 January 2018

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Enzyme Dynamics: The Statistical Physics Approach

21 January 2018

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Dynamics of proteins: elements and function

21 January 2018

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Enzyme dynamics and hydrogen tunnelling in a thermophilic alcohol dehydrogenase.

21 January 2018

1 reference

Role of protein dynamics in reaction rate enhancement by enzymes.

21 January 2018

1 reference

Collective protein dynamics in relation to function

21 January 2018

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Enzyme dynamics during catalysis

21 January 2018

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A hierarchy of timescales in protein dynamics is linked to enzyme catalysis

21 January 2018

1 reference

Intrinsic dynamics of an enzyme underlies catalysis

21 January 2018

1 reference

Dynamics of biochemical and biophysical reactions: insight from computer simulations

21 January 2018

1 reference

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

21 January 2018

1 reference

NMR methods for characterizing microsecond to millisecond dynamics in recognition and catalysis

21 January 2018

1 reference

Nuclear magnetic resonance methods for quantifying microsecond-to-millisecond motions in biological macromolecules

21 January 2018

1 reference

A new paradigm for electrostatic catalysis of radical reactions in vitamin B12 enzymes

21 January 2018

1 reference

How the Co-C bond is cleaved in coenzyme B12 enzymes: a theoretical study

21 January 2018

1 reference

Toward accurate screening in computer-aided enzyme design

21 January 2018

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De novo computational design of retro-aldol enzymes

21 January 2018

1 reference

Enzyme-like proteins by computational design

21 January 2018

1 reference

Progress in computational protein design

21 January 2018

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A large scale test of computational protein design: folding and stability of nine completely redesigned globular proteins

21 January 2018

1 reference

Computational protein design

21 January 2018

1 reference

De novo protein design: towards fully automated sequence selection

21 January 2018

1 reference

An object-oriented library for computational protein design.

21 January 2018

1 reference

Computational protein engineering

21 January 2018

1 reference

Exploring folding free energy landscapes using computational protein design.

21 January 2018

1 reference

Design of a Novel Globular Protein Fold with Atomic-Level Accuracy

21 January 2018

1 reference

Specificity versus stability in computational protein design

21 January 2018

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Computational protein design is a challenge for implicit solvation models

21 January 2018

1 reference

Computational design of protein-protein interactions

21 January 2018

1 reference

De novo design of foldable proteins with smooth folding funnel: automated negative design and experimental verification

21 January 2018

1 reference

Circularly permuted green fluorescent proteins engineered to sense Ca2+.

21 January 2018

1 reference

Computational design of receptor and sensor proteins with novel functions

21 January 2018

1 reference

Energy functions for protein design: adjustment with protein-protein complex affinities, models for the unfolded state, and negative design of solubility and specificity.

21 January 2018

1 reference

Potential energy functions for protein design.

21 January 2018

1 reference

Chemical and Electrochemical Electron-Transfer Theory

21 January 2018

1 reference

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

21 January 2018

1 reference

Mechanistic analysis of the observed linear free energy relationships in p21ras and related systems.

21 January 2018

1 reference

Catalysis and linear free energy relationships in aspartic proteases

21 January 2018

1 reference

Linear free energy relationships in the intrinsic and GTPase activating protein-stimulated guanosine 5'-triphosphate hydrolysis of p21ras.

21 January 2018

1 reference

Modifying the beta,gamma leaving-group bridging oxygen alters nucleotide incorporation efficiency, fidelity, and the catalytic mechanism of DNA polymerase beta

21 January 2018

1 reference

DNA polymerase beta fidelity: halomethylene-modified leaving groups in pre-steady-state kinetic analysis reveal differences at the chemical transition state

21 January 2018

1 reference

Free-energy profile of the reaction catalyzed by triosephosphate isomerase

21 January 2018

1 reference

Energetics of enzyme catalysis

21 January 2018

1 reference

Calculations of electrostatic interactions in biological systems and in solutions

21 January 2018

1 reference

Computer simulation of the initial proton transfer step in human carbonic anhydrase I

21 January 2018

1 reference

Testing Geometrical Discrimination within an Enzyme Active Site: Constrained Hydrogen Bonding in the Ketosteroid Isomerase Oxyanion Hole

21 January 2018

1 reference

Determining the catalytic role of remote substrate binding interactions in ketosteroid isomerase

21 January 2018

1 reference

Electrostatic contributions to binding of transition state analogues can be very different from the corresponding contributions to catalysis: phenolates binding to the oxyanion hole of ketosteroid isomerase

21 January 2018

1 reference

Ketosteroid isomerase provides further support for the idea that enzymes work by electrostatic preorganization

21 January 2018

1 reference

Effect of mutation on enzyme motion in dihydrofolate reductase

21 January 2018

1 reference

Proton-coupled electron transfer in soybean lipoxygenase: dynamical behavior and temperature dependence of kinetic isotope effects.

21 January 2018

1 reference

Impact of mutation on proton transfer reactions in ketosteroid isomerase: insights from molecular dynamics simulations

21 January 2018

1 reference

Studies of proton translocations in biological systems: simulating proton transport in carbonic anhydrase by EVB-based models

21 January 2018

1 reference

Molecular Mechanics for Chemical Reactions: A Standard Strategy for Using Multiconfiguration Molecular Mechanics for Variational Transition State Theory with Optimized Multidimensional Tunneling

21 January 2018

1 reference

Multiconfiguration molecular mechanics algorithm for potential energy surfaces of chemical reactions

21 January 2018

1 reference

On unjustifiably misrepresenting the EVB approach while simultaneously adopting it

21 January 2018

1 reference

Electrostatically Embedded Multiconfiguration Molecular Mechanics Based on the Combined Density Functional and Molecular Mechanical Method.

21 January 2018

1 reference

Perspective on Diabatic Models of Chemical Reactivity as Illustrated by the Gas-Phase S(N)2 Reaction of Acetate Ion with 1,2-Dichloroethane

21 January 2018

1 reference

Solute solvent dynamics and energetics in enzyme catalysis: the S(N)2 reaction of dehalogenase as a general benchmark.

21 January 2018

1 reference

How much do enzymes really gain by restraining their reacting fragments?

21 January 2018

1 reference

Frozen Density Functional Free Energy Simulations of Redox Proteins: Computational Studies of the Reduction Potential of Plastocyanin and Rusticyanin

21 January 2018

1 reference

Quantifying free energy profiles of proton transfer reactions in solution and proteins by using a diabatic FDFT mapping

21 January 2018

1 reference

Probing the geometric and electronic structures of the low-temperature azide adduct and the product-inhibited form of oxidized manganese superoxide dismutase.

21 January 2018

1 reference

Block-Localized Density Functional Theory (BLDFT), Diabatic Coupling, and Their Use in Valence Bond Theory for Representing Reactive Potential Energy Surfaces

21 January 2018

1 reference

Examining the case for the effect of barrier compression on tunneling, vibrationally enhanced catalysis, catalytic entropy and related issues

21 January 2018

1 reference

Exploring the Ability of Frozen-Density Embedding to Model Induced Circular Dichroism

21 January 2018

1 reference