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A Method for Treating Significant Conformational Changes in Alchemical Free Energy Simulations of Protein–Ligand Binding

Journal of Chemical Theory and Computation(2024)10.1021/acs.jctc.4c00954Source: DataRank Database

A Method for Treating Significant Conformational Changes in Alchemical Free Energy Simulations of Protein–Ligand Binding is a research paper published in Journal of Chemical Theory and Computation (2024). On theSindex it has a DataRank of 0. It has been cited 6 times.

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Open Access6 citations

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Enrichment:Funding (2 grants)Impact (FWCI 0.95)OA: greenTopics (21)IDs (PubMed, PMC, OpenAlex)Annotations (1)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 (7)

Alina P. Sergeeva ORCID,Edward Harder ORCID,Lingle Wang ORCID,Jared M. Sampson ORCID,Barry Honig ORCID

Live enrichment

PubMed:39331379 PMC:PMC11513859 OpenAlex:https://openalex.org/W4402903004

Bill and Melinda Gates Foundation

Grant: INV-016167

NIGMS NIH HHS

Grant: R35 GM139585

FWCI

0.95

Citation Percentile

0.7%

Citation Trend

2025

2026

greenLicense: https://doi.org/10.15223/policy-029

repositoryhttps://pmc.ncbi.nlm.nih.gov/articles/PMC11513859/pdf/nihms-2026763.pdf

publisherhttps://pubs.acs.org/doi/pdf/10.1021/acs.jctc.4c00954

repositoryhttps://www.ncbi.nlm.nih.gov/pmc/articles/11513859

journalhttps://doi.org/10.1021/acs.jctc.4c00954

Fields of Study

Protein Structure and DynamicsEnzyme Structure and FunctionComputational Drug Discovery Methods

MeSH Terms

LigandsProtein BindingProtein ConformationProteinsThermodynamicsMolecular Dynamics Simulation

Keywords

Ligand (biochemistry)AlchemyMolecular dynamicsBinding energyChemistryEnergy (signal processing)Protein ligandComputer scienceComputational chemistryPhysicsBiochemistryAtomic physics

Sustainable Development Goals

SDG 0: Affordable and clean energy

A Method for Treating Significant Conformational Changes in Alchemical Free Energy Simulations of Protein–Ligand Binding

FAIR Checklist

Authors (7)

Funding (2 grants)

Impact

Open Access

Topics

Annotations (Europe PMC)