(Q51623939)

8 April 2018

title

An efficient method for the calculation of quantum mechanics/molecular mechanics free energies. (English)

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8 April 2018

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Christopher J Woods

1

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Adrian J Mulholland

object named as

Adrian J Mulholland

series ordinal

3

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author name string

Frederick R Manby

series ordinal

2

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8 April 2018

language of work or name

English

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publication date

1 January 2008

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8 April 2018

Journal of Chemical Physics

published in

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8 April 2018

volume

128

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8 April 2018

issue

1

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8 April 2018

page(s)

014109

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8 April 2018

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

cites work

1 reference

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

21 January 2018

1 reference

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

21 January 2018

1 reference

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

21 January 2018

1 reference

Modelling enzyme reaction mechanisms, specificity and catalysis.

21 January 2018

1 reference

High-accuracy computation of reaction barriers in enzymes.

21 January 2018

1 reference

Atomic description of an enzyme reaction dominated by proton tunneling

21 January 2018

1 reference

Importance of accurate charges in molecular docking: quantum mechanical/molecular mechanical (QM/MM) approach

21 January 2018

1 reference

Improved estimation of ligand-macromolecule binding affinities by linear response approach using a combination of multi-mode MD simulation and QM/MM methods

21 January 2018

1 reference

Ab initio QM/MM study shows there is no general acid in the reaction catalyzed by 4-oxalocrotonate tautomerase

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

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

21 January 2018

1 reference

Efficient Generalized Born Models for Monte Carlo Simulations.

21 January 2018

1 reference

Replica-exchange molecular dynamics method for protein folding

21 January 2018

1 reference

Are free energy calculations useful in practice? A comparison with rapid scoring functions for the p38 MAP kinase protein system

21 January 2018

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Classification of water molecules in protein binding sites.

21 January 2018

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Comparison of simple potential functions for simulating liquid water

21 January 2018

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Potential energy functions for atomic-level simulations of water and organic and biomolecular systems

21 January 2018

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A five-site model for liquid water and the reproduction of the density anomaly by rigid, nonpolarizable potential functions

21 January 2018

1 reference

Water structure from scattering experiments and simulation

21 January 2018

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Synergistic approach to improve "alchemical" free energy calculation in rugged energy surface

21 January 2018

1 reference

Thrombin inhibition by novel benzamidine derivatives: a free-energy perturbation study.

21 January 2018

1 reference

High‐Temperature Equation of State by a Perturbation Method. I. Nonpolar Gases

21 January 2018

1 reference

Density functional solvation model based on CM2 atomic charges

21 January 2018

1 reference

Multidimensional replica-exchange method for free-energy calculations

21 January 2018

1 reference

Simulations of the Estrogen Receptor Ligand-Binding Domain: Affinity of Natural Ligands and Xenoestrogens

21 January 2018

1 reference

The Development of Replica-Exchange-Based Free-Energy Methods

21 January 2018

1 reference

Enhanced Configurational Sampling in Binding Free-Energy Calculations

21 January 2018

1 reference

21 January 2018

Identifiers

DOI

10.1063/1.2805379

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8 April 2018

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8 April 2018