Pre-Exascale Computing of Protein–Ligand Binding Free Energies with Open Source Software for Drug Design-Reference-Cited by-同舟云学术

Pre-Exascale Computing of Protein–Ligand Binding Free Energies with Open Source Software for Drug Design

Author:

Gapsys Vytautas¹^ORCID,Hahn David F.²,Tresadern Gary²^ORCID,Mobley David L.³^ORCID,Rampp Markus⁴,de Groot Bert L.¹^ORCID

Affiliation:

1. Computational Biomolecular Dynamics Group, Max-Planck Institute for Biophysical Chemistry, Am Fassberg 11, 37077 Göttingen, Germany

2. Computational Chemistry, Janssen Research and Development, Janssen Pharmaceutica N. V., Turnhoutseweg 30, 2340 Beerse, Belgium

3. Department of Pharmaceutical Sciences, University of California, Irvine, California 92697, United States

4. Max-Planck Computing and Data Facility, Giessenbachstrasse 2, 85748 Garching, Germany

Funder

H2020 BioExcel Centre of Excellence for Computational Biomolecular Research

Publisher

American Chemical Society (ACS)

Subject

Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry

Link

Reference29 articles.

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