(Q46612122)

23 December 2017

title

Reliable treatment of electrostatics in combined QM/MM simulation of macromolecules (English)

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23 December 2017

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Patricia Schaefer

1

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23 December 2017

Demian Riccardi

series ordinal

2

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23 December 2017

Qiang Cui

series ordinal

3

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23 December 2017

language of work or name

English

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publication date

1 July 2005

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23 December 2017

Journal of Chemical Physics

published in

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23 December 2017

volume

123

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23 December 2017

issue

1

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23 December 2017

page(s)

014905

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23 December 2017

Classical electrostatics in biology and chemistry

cites work

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Electrostatic effects in macromolecules: fundamental concepts and practical modeling

21 January 2018

1 reference

Calculations of electrostatic interactions in biological systems and in solutions

21 January 2018

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

21 January 2018

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Molecular dynamics simulations of biomolecules: long-range electrostatic effects

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

21 January 2018

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Catalysis and specificity in enzymes: a study of triosephosphate isomerase and comparison with methyl glyoxal synthase

21 January 2018

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Quantum mechanical methods for enzyme kinetics

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Effect of artificial periodicity in simulations of biomolecules under Ewald boundary conditions: a continuum electrostatics study

21 January 2018

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Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics

21 January 2018

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Recent advances in the development and application of implicit solvent models in biomolecule simulations

21 January 2018

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What are the dielectric "constants" of proteins and how to validate electrostatic models?

21 January 2018

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Water in protein structure prediction

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Role of water mediated interactions in protein-protein recognition landscapes

21 January 2018

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Heat capacity effects of water molecules and ions at a protein-DNA interface

21 January 2018

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Two different proteins that compete for binding to thrombin have opposite kinetic and thermodynamic profiles

21 January 2018

1 reference

CHARMM: A program for macromolecular energy, minimization, and dynamics calculations

21 January 2018

1 reference

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

21 January 2018

1 reference

Comparison of simple potential functions for simulating liquid water

21 January 2018

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Role of histidine 64 in the catalytic mechanism of human carbonic anhydrase II studied with a site-specific mutant

21 January 2018

1 reference

Refined structure of human carbonic anhydrase II at 2.0 A resolution

21 January 2018

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

21 January 2018

1 reference

Structure of native and apo carbonic anhydrase II and structure of some of its anion-ligand complexes

21 January 2018

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Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes

21 January 2018

1 reference

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

21 January 2018

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Histidine 64 is not required for high CO2 hydration activity of human carbonic anhydrase II

21 January 2018

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

21 January 2018

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Proton transfer in carbonic anhydrase measured by equilibrium isotope exchange

21 January 2018

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Quantum mechanics simulation of protein dynamics on long timescale.

21 January 2018

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Carbonic Anhydrase: Evolution of the Zinc Binding Site by Nature and by Design

21 January 2018

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Particle mesh Ewald: An N⋅log(N) method for Ewald sums in large systems

21 January 2018

1 reference

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

21 January 2018

1 reference

Solvent Dynamics and Mechanism of Proton Transfer in Human Carbonic Anhydrase II

21 January 2018

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21 January 2018

Identifiers

DOI

10.1063/1.1940047

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23 December 2017

PubMed ID

16035867

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23 December 2017