(Q43493450)

24 November 2017

title

Comparison of thermodynamic integration and Bennett acceptance ratio for calculating relative protein-ligand binding free energies (English)

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24 November 2017

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3

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24 November 2017

Stefan Boresch

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author name string

Anita de Ruiter

series ordinal

1

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24 November 2017

language of work or name

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19 January 2013

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Journal of Computational Chemistry

24 November 2017

published in

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24 November 2017

volume

34

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24 November 2017

issue

12

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24 November 2017

page(s)

1024-1034

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Free energy calculations of protein-ligand interactions

24 November 2017

cites work

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Good practices in free-energy calculations

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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Statistically optimal analysis of samples from multiple equilibrium states

21 January 2018

1 reference

Predicting small-molecule solvation free energies: an informal blind test for computational chemistry

21 January 2018

1 reference

Theory of binless multi-state free energy estimation with applications to protein-ligand binding

21 January 2018

1 reference

Entropy production fluctuation theorem and the nonequilibrium work relation for free energy differences

21 January 2018

1 reference

Optimal estimates of free energies from multistate nonequilibrium work data.

21 January 2018

1 reference

Efficiency of alchemical free energy simulations. I. A practical comparison of the exponential formula, thermodynamic integration, and Bennett's acceptance ratio method.

21 January 2018

1 reference

Efficiency of alchemical free energy simulations. II. Improvements for thermodynamic integration.

21 January 2018

1 reference

Efficient and Accurate Free Energy Calculations on Trypsin Inhibitors

21 January 2018

1 reference

A biomolecular force field based on the free enthalpy of hydration and solvation: the GROMOS force-field parameter sets 53A5 and 53A6

21 January 2018

1 reference

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

21 January 2018

1 reference

Molecular dynamics with coupling to an external bath

21 January 2018

1 reference

21 January 2018

Identifiers

DOI

10.1002/JCC.23229

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24 November 2017

DBLP publication ID

journals/jcc/RuiterBO13

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DBLP Dataset 2021-01-02

28 January 2021

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