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Accurate Free Energy Calculation via Multiscale Simulations Driven by Hybrid Machine Learning and Molecular Mechanics Potentials

Journal of Chemical Theory and Computation(2025)10.1021/acs.jctc.5c00598Source: DataRank Database

Accurate Free Energy Calculation via Multiscale Simulations Driven by Hybrid Machine Learning and Molecular Mechanics Potentials is a research paper published in Journal of Chemical Theory and Computation (2025). On theSindex it has a DataRank of 0.345. It has been cited 9 times.

N/A

0.345DataRank · unranked

Scored on demand from live citation data

Open Access9 citations

Free full text

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›Methodology & internals

datarank_citation_only_1hop_v6· scope data_onlyMethodology

Pipeline:MetadataData-paper checkEnrichmentCitation networkScoring

Enrichment:Funding (3 grants)Impact (FWCI 2.81)OA: hybridTopics (15)IDs (PubMed, 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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DataRank Breakdown

Base Score 100%Citation Network 0%

Base Score Contribution

0.345

From this paper's citation signal

Citation Network Contribution

Citation network not refreshed for this result

This paper's DataRank is currently driven only by its base citation score. Citation network data was not refreshed for this result.

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Authors (4)

Xiongwu Wu ORCID,Bernard R. Brooks ORCID,Junmei Wang ORCID,Xujian Wang ORCID

Live enrichment

PubMed:40613671 OpenAlex:https://openalex.org/W4412033070

Division of Chemistry

Grant: 1955260

CDS&E: D3SC: Developing A Molecular Mechanics Modeling Platform (MMMP) for Studying Molecular Interactions

National Institute of General Medical Sciences

Grant: R01GM147673

National Institutes of Health

Grant: 3R01GM147673-01S1

New Generation of General AMBER Force Field for Biomedical Research

FWCI

2.81

Citation Percentile

0.9%

Influential Citations

Citation Trend

2025

2026

hybridLicense: cc-by

journalhttps://pubs.acs.org/doi/pdf/10.1021/acs.jctc.5c00598?ref=article_openPDF

publisherhttps://pubs.acs.org/doi/pdf/10.1021/acs.jctc.5c00598?ref=article_openPDF

publisherhttps://pubs.acs.org/doi/pdf/10.1021/acs.jctc.5c00598

journalhttps://doi.org/10.1021/acs.jctc.5c00598

repositoryhttps://pubmed.ncbi.nlm.nih.gov/40613671

Fields of Study

Machine Learning in Materials ScienceProtein Structure and DynamicsComputational Drug Discovery MethodsMedicineComputer ScienceChemistry

Keywords

Computer scienceEnergy (signal processing)Molecular dynamicsMolecular mechanicsStatistical physicsArtificial intelligencePhysicsQuantum mechanicsArticle

Sustainable Development Goals

SDG 0: Affordable and clean energy