(Q30355593)

15 August 2017

A Python tool to set up relative free energy calculations in GROMACS. (English)

1 reference

15 August 2017

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Pavel V Klimovich

1

1 reference

15 August 2017

David L Mobley

series ordinal

2

1 reference

15 August 2017

20 October 2015

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Journal of Computer - Aided Molecular Design

15 August 2017

1 reference

15 August 2017

29

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15 August 2017

11

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15 August 2017

1007-1014

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maintained by WikiProject

15 August 2017

WikiProject Software

0 references

exact match

https://scigraph.springernature.com/pub.10.1007/s10822-015-9873-0

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cites work

Practical Aspects of Free-Energy Calculations: A Review

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4749424

Guidelines for the analysis of free energy calculations

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4749424

Blind prediction of solvation free energies from the SAMPL4 challenge.

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4749424

The SAMPL4 host-guest blind prediction challenge: an overview.

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4749424

Lead optimization mapper: automating free energy calculations for lead optimization

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4749424

Blind Prediction of Charged Ligand Binding Affinities in a Model Binding Site

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4749424

Perspective: Alchemical free energy calculations for drug discovery

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4749424

An introduction to best practices in free energy calculations

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4749424

Alchemical free energy methods for drug discovery: progress and challenges

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4749424

Predicting Ligand Binding Affinity with Alchemical Free Energy Methods in a Polar Model Binding Site

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4749424

Computations of standard binding free energies with molecular dynamics simulations

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4749424

Free energy via molecular simulation: applications to chemical and biomolecular systems

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4749424

A solution for the best rotation to relate two sets of vectors

3 June 2018

1 reference

Crossref

https://api.crossref.org/works/10.1007%2FS10822-015-9873-0

Molecular dynamics with coupling to an external bath

21 January 2018

1 reference

Crossref

https://api.crossref.org/works/10.1007%2FS10822-015-9873-0

10.1007/S10822-015-9873-0

21 January 2018

Identifiers

DOI

1 reference

journals/jcamd/KlimovichM15

15 August 2017

1 reference

DBLP Dataset 2021-01-02

28 January 2021

1 reference

15 August 2017

PubMed publication ID

26487189

1 reference