(Q48271066)

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Toward Fast and Accurate Binding Affinity Prediction with pmemdGTI: An Efficient Implementation of GPU-Accelerated Thermodynamic Integration.

scientific article published on 15 June 2017

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scholarly article

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Europe PubMed Central

PMC publication ID

13 July 2018

http://europepmc.org/abstract/PMC/5843186

Toward Fast and Accurate Binding Affinity Prediction with pmemdGTI: An Efficient Implementation of GPU-Accelerated Thermodynamic Integration. (English)

1 reference

Europe PubMed Central

PMC publication ID

13 July 2018

http://europepmc.org/abstract/PMC/5843186

1

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31 May 2020

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31 May 2020

3

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31 May 2020

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31 May 2020

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Zhuyan Guo

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31 May 2020

publication date

23 June 2017

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Europe PubMed Central

PMC publication ID

13 July 2018

http://europepmc.org/abstract/PMC/5843186

Journal of Chemical Theory and Computation

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31 May 2020

13

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31 May 2020

7

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Europe PubMed Central

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31 May 2020

3077-3084

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Europe PubMed Central

PMC publication ID

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:28618232%20AND%20SRC:MED&resulttype=core&format=json

31 May 2020

Rapid, Accurate, Precise, and Reliable Relative Free Energy Prediction Using Ensemble Based Thermodynamic Integration

1 reference

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A Benchmark Test Set for Alchemical Free Energy Transformations and Its Use to Quantify Error in Common Free Energy Methods

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Enhanced ligand sampling for relative protein-ligand binding free energy calculations

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Guidelines for the analysis of free energy calculations

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Accurate and reliable prediction of relative ligand binding potency in prospective drug discovery by way of a modern free-energy calculation protocol and force field

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Overview of binding free energy calculation techniques for elucidation of biological processes and for drug discovery

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A large-scale test of free-energy simulation estimates of protein-ligand binding affinities.

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Hydration Free Energy from Orthogonal Space Random Walk and Polarizable Force Field.

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Accuracy assessment and automation of free energy calculations for drug design

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OpenMM 4: A Reusable, Extensible, Hardware Independent Library for High Performance Molecular Simulation

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Perspective: Alchemical free energy calculations for drug discovery

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Routine Microsecond Molecular Dynamics Simulations with AMBER on GPUs. 1. Generalized Born

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Computing Alchemical Free Energy Differences with Hamiltonian Replica Exchange Molecular Dynamics (H-REMD) Simulations

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On the calculation of equilibrium thermodynamic properties from molecular dynamics

1 reference

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inferred from PubMed ID database lookup

Identifiers

10.1021/ACS.JCTC.7B00102

1 reference

Europe PubMed Central

PMC publication ID

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:28618232%20AND%20SRC:MED&resulttype=core&format=json

31 May 2020

PMC publication ID

1 reference

Europe PubMed Central

PMC publication ID

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:28618232%20AND%20SRC:MED&resulttype=core&format=json

31 May 2020

PubMed publication ID

1 reference

Europe PubMed Central

PMC publication ID

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:28618232%20AND%20SRC:MED&resulttype=core&format=json

31 May 2020

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