TIES 2.0: A Dual-Topology Open Source Relative Binding Free Energy Builder with Web Portal.

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第一作者： Mateusz K,Bieniek

第一单位： Centre for Computational Science, Department of Chemistry, University College London, London WC1H 0AJ, United Kingdom.;School of Natural and Environmental Sciences, Newcastle University, Newcastle upon Tyne NE1 7RU, United Kingdom.

作者： Mateusz K,Bieniek ^[1] ; Alexander D,Wade ^[2] ; Agastya P,Bhati ^[2] ; Shunzhou,Wan ^[2] ; Peter V,Coveney ^[3]

作者单位： Centre for Computational Science, Department of Chemistry, University College London, London WC1H 0AJ, United Kingdom.;School of Natural and Environmental Sciences, Newcastle University, Newcastle upon Tyne NE1 7RU, United Kingdom. ^[1] Centre for Computational Science, Department of Chemistry, University College London, London WC1H 0AJ, United Kingdom. ^[2] Centre for Computational Science, Department of Chemistry, University College London, London WC1H 0AJ, United Kingdom.;Advanced Research Computing Centre, University College London, London WC1H 0AJ, United Kingdom.;Institute for Informatics, Faculty of Science, University of Amsterdam, 1098XH Amsterdam, The Netherlands. ^[3]

主题词软件(Software);热力学(Thermodynamics);分子动力学模拟(Molecular Dynamics Simulation);药物发现(Drug Discovery)

DOI 10.1021/acs.jcim.2c01596

PMID 36719676

发布时间 2023-02-28

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