FEW: a workflow tool for free energy calculations of ligand binding. (Q51280448)

2 April 2018

title

FEW: a workflow tool for free energy calculations of ligand binding. (English)

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1

Nadine Homeyer

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author name string

Holger Gohlke

series ordinal

2

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publication date

3 January 2013

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Journal of Computational Chemistry

published in

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volume

34

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issue

11

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page(s)

965-973

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The many roles of computation in drug discovery

cites work

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Ligand affinities predicted with the MM/PBSA method: dependence on the simulation method and the force field.

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Assessing the performance of the MM/PBSA and MM/GBSA methods. 1. The accuracy of binding free energy calculations based on molecular dynamics simulations

21 January 2018

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Binding of a diverse set of ligands to avidin and streptavidin: an accurate quantitative prediction of their relative affinities by a combination of molecular mechanics and continuum solvent models

21 January 2018

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Exploring protein native states and large-scale conformational changes with a modified generalized born model

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Implicit nonpolar solvent models

21 January 2018

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Soft-core potentials in thermodynamic integration: comparing one- and two-step transformations

21 January 2018

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On the shortest spanning subtree of a graph and the traveling salesman problem

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7-fluoroindazoles as potent and selective inhibitors of factor Xa

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Rapid and accurate prediction of binding free energies for saquinavir-bound HIV-1 proteases.

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Free Energy Calculations by the Molecular Mechanics Poisson-Boltzmann Surface Area Method

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COCI

https://opencitations.net/index/coci/api/v1/citations/10.1002/MINF.201100135

10 April 2023

Identifiers

DOI

10.1002/JCC.23218

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DBLP publication ID

journals/jcc/HomeyerG13

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DBLP Dataset 2021-01-02

28 January 2021

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2 April 2018