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Free energies at QM accuracy from force fields via multimap targeted estimation.

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第一作者： Andrea,Rizzi

第一单位： Computational Biomedicine, Institute of Advanced Simulations IAS-5/Institute for Neuroscience and Medicine INM-9, Forschungszentrum Jülich GmbH, Jülich 52428, Germany.;Atomistic Simulations, Italian Institute of Technology, Genova 16163, Italy.

作者： Andrea,Rizzi ^[1] ; Paolo,Carloni ^[2] ; Michele,Parrinello ^[3]

作者单位： Computational Biomedicine, Institute of Advanced Simulations IAS-5/Institute for Neuroscience and Medicine INM-9, Forschungszentrum Jülich GmbH, Jülich 52428, Germany.;Atomistic Simulations, Italian Institute of Technology, Genova 16163, Italy. ^[1] Computational Biomedicine, Institute of Advanced Simulations IAS-5/Institute for Neuroscience and Medicine INM-9, Forschungszentrum Jülich GmbH, Jülich 52428, Germany.;Department of Physics and Universitätsklinikum, RWTH Aachen University, Aachen 52074, Germany. ^[2] Atomistic Simulations, Italian Institute of Technology, Genova 16163, Italy. ^[3]

关键词 drug binding free energy machine learning molecular simulations normalizing flows

医学主题词热力学(Thermodynamics);配体(Ligands);量子论(Quantum Theory);熵(Entropy);蛋白质类(Proteins)

DOI 10.1073/pnas.2304308120

PMID 37931103

发布时间 2025-09-30

基金项目

Innovative high-performance computing approaches for molecular neuromedicine/Helmholtz Association (亥姆霍兹联合会致力) 25227/Gauss Centre for Supercomputing (GCS)

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