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Divide-and-conquer approach to study protein tunnels in long molecular dynamics simulations.

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第一作者： Carlos,Sequeiros-Borja

第一单位： International Institute of Molecular and Cell Biology in Warsaw, Warsaw, Poland.;Laboratory of Biomolecular Interactions and Transport, Department of Gene Expression, Institute of Molecular Biology and Biotechnology, Faculty of Biology, Adam Mickiewicz University, Poznan, Poland.

作者： Carlos,Sequeiros-Borja ^[1] ; Bartlomiej,Surpeta ^[1] ; Igor,Marchlewski ^[1] ; Jan,Brezovsky ^[1]

作者单位： International Institute of Molecular and Cell Biology in Warsaw, Warsaw, Poland.;Laboratory of Biomolecular Interactions and Transport, Department of Gene Expression, Institute of Molecular Biology and Biotechnology, Faculty of Biology, Adam Mickiewicz University, Poznan, Poland. ^[1]

关键词 Divide-and-conquer GPUs, graphics processing units HDD, hard disk drive High-throughput workflow MD, Molecular Dynamics Molecular dynamics simulations Proteins RAM, random-access memory Transport tunnels

DOI 10.1016/j.mex.2022.101968

PMID 36582480

发布时间 2023-01-03

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