15 Years of molecular simulation of drug-binding kinetics.

Wong, Chung F

Wong, Chung F.

Affiliation

Wong CF; Department of Chemistry and Biochemistry, University of Missouri-St. Louis, St. Louis, MO, USA.

Expert Opin Drug Discov ; 18(12): 1333-1348, 2023.

Article in En | MEDLINE | ID: mdl-37789731

Subject(s)

Drug Discovery; Molecular Dynamics Simulation; Humans; Protein Binding; Ligands; Machine Learning; Kinetics

Key words

Drug-binding kinetics; Markov State Model; machine learning; metadynamics simulation; milestoning simulation; scaled, steered, or random accelerated molecular dynamics; umbrella-sampling simulation; weighted ensemble simulation

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Full text: 1 Collection: 01-internacional Database: MEDLINE Main subject: Drug Discovery / Molecular Dynamics Simulation Type of study: Prognostic_studies / Qualitative_research Limits: Humans Language: En Journal: Expert Opin Drug Discov Year: 2023 Document type: Article Affiliation country: United States Country of publication: United kingdom

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