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

Bieniek, Mateusz K.; Wade, Alexander D.; Bhati, Agastya P.; Wan, Shunzhou; Coveney, Peter V.

doi:10.1021/acs.jcim.2c01596

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

Journal Article · 31 January 2023 · Journal of Chemical Information and Modeling

DOI:https://doi.org/10.1021/acs.jcim.2c01596· OSTI ID:2423247

^[1]; Wade, Alexander D. ^[2]; Bhati, Agastya P. ^[2]; ^[2]; ^[3]

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
Centre for Computational Science, Department of Chemistry, University College London, London WC1H 0AJ, United Kingdom
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

Not provided.

Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States). Argonne Leadership Computing Facility (ALCF)

Sponsoring Organization:: USDOE

DOE Contract Number:: AC02-06CH11357

OSTI ID:: 2423247

Journal Information:: Journal of Chemical Information and Modeling, Journal Name: Journal of Chemical Information and Modeling Journal Issue: 3 Vol. 63; ISSN 1549-9596

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

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