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Relative binding free energy calculations with transformato: A molecular dynamics engine-independent tool.

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第一作者： Johannes,Karwounopoulos

第一单位： Faculty of Chemistry, Institute of Computational Biological Chemistry, University of Vienna, Vienna, Austria.;Vienna Doctoral School of Chemistry (DoSChem), University of Vienna, Vienna, Austria.

作者： Johannes,Karwounopoulos ^[1] ; Marcus,Wieder ^[2] ; Stefan,Boresch ^[3]

作者单位： Faculty of Chemistry, Institute of Computational Biological Chemistry, University of Vienna, Vienna, Austria.;Vienna Doctoral School of Chemistry (DoSChem), University of Vienna, Vienna, Austria. ^[1] Department of Pharmaceutical Sciences, Faculty of Life Sciences, University of Vienna, Vienna, Austria. ^[2] Faculty of Chemistry, Institute of Computational Biological Chemistry, University of Vienna, Vienna, Austria. ^[3]

关键词 automated setup binding affinity free energy molecular dynamics simulation open source python (programming language)

DOI 10.3389/fmolb.2022.954638

PMID 36148009

发布时间 2022-09-24

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Relative binding free energy calculations with transformato: A molecular dynamics engine-independent tool.

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Relative binding free energy calculations with transformato: A molecular dynamics engine-independent tool.

Frontiers in molecular biosciences

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