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Differentiable rotamer sampling with molecular force fields.

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第一作者： Congzhou M,Sha

第一单位： Department of Engineering Science and Mechanics, Penn State University, University Park, PA USA.;Department of Pharmacology, Penn State College of Medicine, Hershey, PA USA.

作者： Congzhou M,Sha ^[1] ; Jian,Wang ^[2] ; Nikolay V,Dokholyan ^[3]

作者单位： Department of Engineering Science and Mechanics, Penn State University, University Park, PA USA.;Department of Pharmacology, Penn State College of Medicine, Hershey, PA USA. ^[1] Department of Pharmacology, Penn State College of Medicine, Hershey, PA USA. ^[2] Department of Engineering Science and Mechanics, Penn State University, University Park, PA USA.;Department of Pharmacology, Penn State College of Medicine, Hershey, PA USA.;Department of Biochemistry and Molecular Biology, Penn State College of Medicine, Hershey, PA USA.;Department of Chemistry, Penn State University, University Park, PA USA.;Department of Biomedical Engineering, Penn State University, University Park, PA USA. ^[3]

关键词 Boltzmann generator differentiable programming molecular dynamics neural network rotameric sampling statistical mechanics

医学主题词分子动力学模拟(Molecular Dynamics Simulation);蛋白质类(Proteins);热力学(Thermodynamics)

DOI 10.1093/bib/bbad456

PMID 38095857

发布时间 2025-07-21

基金项目

R01 AT012053/AT/NCCIH NIH HHS/United States 1R35 GM134864/NH/NIH HHS/United States

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