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image/svg+xml Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Closed Access logo, derived from PLoS Open Access logo. This version with transparent background. http://commons.wikimedia.org/wiki/File:Closed_Access_logo_transparent.svg Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Physical Chemistry C...arrow_drop_down
image/svg+xml Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Closed Access logo, derived from PLoS Open Access logo. This version with transparent background. http://commons.wikimedia.org/wiki/File:Closed_Access_logo_transparent.svg Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao
Physical Chemistry Chemical Physics
Article . 2024 . Peer-reviewed
License: Royal Society of Chemistry Licence to Publish
Data sources: Crossref
Physical Chemistry Chemical Physics
Article . 2024
Data sources: Europe PubMed Central
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Molecular docking with conformer-dependent charges

descriptionPublicationkeyboard_double_arrow_right Article 01 Jan 2024 English Publisher:Royal Society of Chemistry (RSC)Journal:Physical Chemistry Chemical Physics, volume 26, pages 22,598-22,610 (issn: 1463-9076, eissn: 1463-9084, Copyright policy )
Authors: Huixuan Zhao; Lei Sun; Depeng Zhang; Xueping Hu; Weiqiao Deng;

doi: 10.1039/d4cp02632b

pmid: 39158190

Molecular docking with conformer-dependent charges

Abstract

We developed the MDCC method, a molecular docking method that combined conformational search with RESP charges. The MDCC method demonstrated high docking accuracy in the PDBbind core set and GPCR Dock 2021 competition.

Related Organizations
Keywords

Molecular Docking Simulation, Drug Design, Proteins, Molecular Dynamics Simulation, Ligands, Hydrophobic and Hydrophilic Interactions, Protein Binding

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
1
Average
Average
Average
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