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Developing end-point methods for absolute binding free energy calculation using the Boltzmann-quasiharmonic model

Physical Chemistry Chemical Physics(2022)10.1039/d1cp05075cSource: DataRank Database

Developing end-point methods for absolute binding free energy calculation using the Boltzmann-quasiharmonic model is a research paper published in Physical Chemistry Chemical Physics (2022). On theSindex it has a DataRank of 0. It has been cited 7 times.

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Open Access7 citations

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›Methodology & internals

datarank_citation_only_1hop_v6· scope data_onlyMethodology

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Enrichment:Funding (2 grants)Impact (FWCI 0.93)OA: greenTopics (23)IDs (PubMed, PMC, OpenAlex)SDGs (1)

FAIR Checklist

Context only (not used in score)

Findable (1/2)

Has DOI

Accessible (1/2)

Open Access

Interoperable (0/2)

Reusable (0/3)

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Authors (5)

Emilio Gallicchio ORCID,Lieyang Chen ORCID,Tom Kurtzman ORCID,Nanjie Deng ORCID,Lauren Wickstrom ORCID

Live enrichment

PubMed:35212338 PMC:PMC9044818 OpenAlex:https://openalex.org/W4212861131

National Institutes of Health

Grant: 1R01-GM100946

NIGMS NIH HHS

Grant: R01 GM100946

FWCI

0.93

Citation Percentile

0.8%

Citation Trend

2022

2023

2024

2025

greenLicense: http://rsc.li/journals-terms-of-use

repositoryhttps://www.ncbi.nlm.nih.gov/pmc/articles/9044818

publisherhttp://pubs.rsc.org/en/content/articlepdf/2022/CP/D1CP05075C

journalhttps://doi.org/10.1039/d1cp05075c

repositoryhttps://pubmed.ncbi.nlm.nih.gov/35212338

Fields of Study

Computational Drug Discovery MethodsProtein Structure and DynamicsCrystallography and molecular interactions

MeSH Terms

LigandsProtein BindingThermodynamicsEntropyMolecular Dynamics Simulation

Keywords

SolvationChemistryThermodynamicsConfiguration entropyBinding energyEntropy (arrow of time)Thermodynamic free energyThermodynamic integrationBoltzmann constantPotential of mean forceComputational chemistryPhysicsMolecular dynamicsSolventAtomic physics

Sustainable Development Goals

SDG 0: Affordable and clean energy