GROMACS in the Cloud: A Global Supercomputer to Speed Up Alchemical Drug Design-Reference-Cited by-同舟云学术

GROMACS in the Cloud: A Global Supercomputer to Speed Up Alchemical Drug Design

Published:2022-03-30 Issue:7 Volume:62 Page:1691-1711
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Kutzner Carsten¹,Kniep Christian²,Cherian Austin³,Nordstrom Ludvig⁴,Grubmüller Helmut¹^ORCID,de Groot Bert L.⁵^ORCID,Gapsys Vytautas⁵^ORCID

Affiliation:

1. Department of Theoretical and Computational Biophysics, Max Planck Institute for Multidisciplinary Sciences, Am Fassberg 11, 37077 Göttingen, Germany

2. Amazon Development Center Germany, Amazon Web Services, Krausenstr. 38, 10117 Berlin, Germany

3. Amazon Web Services Singapore Pte Ltd, 23 Church St, #10-01, Singapore 049481

4. Amazon Web Services, 60 Holborn Viaduct, London EC1A 2FD, United Kingdom

5. Computational Biomolecular Dynamics Group, Max Planck Institute for Multidisciplinary Sciences, Am Fassberg 11, 37077 Göttingen, Germany

Funder

European Commission

Publisher

American Chemical Society (ACS)

Subject

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

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.2c00044

Reference69 articles.

1. Challenges Encountered Applying Equilibrium and Nonequilibrium Binding Free Energy Calculations

2. Alchemical absolute protein–ligand binding free energies for drug design

3. Accurate and Reliable Prediction of Relative Ligand Binding Potency in Prospective Drug Discovery by Way of a Modern Free-Energy Calculation Protocol and Force Field

4. Large-Scale Assessment of Binding Free Energy Calculations in Active Drug Discovery Projects

5. Large scale relative protein ligand binding affinities using non-equilibrium alchemy

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