Direct calculation of the binding free energies of FKBP ligands (Q39131231)

9 September 2017

title

Direct calculation of the binding free energies of FKBP ligands (English)

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9 September 2017

6

Michael R Shirts

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8

Vijay S Pande

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9 September 2017

Hideaki Fujitani

1

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9 September 2017

Yoshiaki Tanida

2

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Masakatsu Ito

3

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9 September 2017

Guha Jayachandran

4

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Christopher D Snow

5

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Eric J Sorin

7

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9 September 2017

language of work or name

English

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publication date

1 August 2005

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Journal of Chemical Physics

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published in

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volume

123

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issue

8

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9 September 2017

page(s)

084108

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The many roles of computation in drug discovery

9 September 2017

cites work

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Calculation of the free energy of solvation for neutral analogs of amino acid side chains

21 January 2018

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Extremely precise free energy calculations of amino acid side chain analogs: Comparison of common molecular mechanics force fields for proteins

21 January 2018

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Calculation of the water–cyclohexane transfer free energies of neutral amino acid side‐chain analogs using the OPLS all‐atom force field

21 January 2018

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Nonequilibrium Equality for Free Energy Differences

21 January 2018

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Comparison of efficiency and bias of free energies computed by exponential averaging, the Bennett acceptance ratio, and thermodynamic integration

21 January 2018

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Development and testing of a general amber force field

21 January 2018

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GROMACS: A message-passing parallel molecular dynamics implementation

21 January 2018

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GROMACS 3.0: a package for molecular simulation and trajectory analysis

21 January 2018

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Fast, efficient generation of high-quality atomic charges. AM1-BCC model: II. Parameterization and validation

21 January 2018

1 reference

Thermodynamic stability of water molecules in the bacteriorhodopsin proton channel: a molecular dynamics free energy perturbation study

21 January 2018

1 reference

The statistical-thermodynamic basis for computation of binding affinities: a critical review

21 January 2018

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Canonical dynamics: Equilibrium phase-space distributions

21 January 2018

1 reference

Molecular dynamics with coupling to an external bath

21 January 2018

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Fast-growth thermodynamic integration: Error and efficiency analysis

21 January 2018

1 reference

21 January 2018

Identifiers

DOI

10.1063/1.1999637

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9 September 2017

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