(Q44694277)

5 December 2017

title

Computation of binding free energy with molecular dynamics and grand canonical Monte Carlo simulations (English)

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5 December 2017

Yuqing Deng

1

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5 December 2017

Benoît Roux

series ordinal

2

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5 December 2017

language of work or name

English

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publication date

1 March 2008

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Journal of Chemical Physics

5 December 2017

published in

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5 December 2017

volume

128

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5 December 2017

issue

11

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5 December 2017

page(s)

115103

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Standard free energy of releasing a localized water molecule from the binding pockets of proteins: double-decoupling method.

5 December 2017

cites work

1 reference

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21 January 2018

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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

Classical force field parameters for the heme prosthetic group of cytochrome c.

21 January 2018

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Model for Aqueous Solvation Based on Class IV Atomic Charges and First Solvation Shell Effects

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1 reference

Computational Alchemy To Calculate Absolute Protein−Ligand Binding Free Energy

21 January 2018

1 reference

Multidimensional replica-exchange method for free-energy calculations

21 January 2018

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Metastable Water Clusters in the Nonpolar Cavities of the Thermostable Protein Tetrabrachion

21 January 2018

1 reference

Water, proton, and ion transport: from nanotubes to proteins

21 January 2018

1 reference

21 January 2018

Identifiers

DOI

10.1063/1.2842080

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5 December 2017

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