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  Pre-exascale computing of protein–ligand binding free energies with open source software for drug design

Gapsys, V., Hahn, D. F., Tresadern, G., Mobley, D. L., Rampp, M., & de Groot, a. B. L. (2022). Pre-exascale computing of protein–ligand binding free energies with open source software for drug design. Journal of Chemical Information and Modeling, 62(5), 1172-1177. doi:10.1021/acs.jcim.1c01445.

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Pre-Exascale Computing of Protein–Ligand Binding Free Energies with Open Source Software for Drug Design.pdf (Any fulltext), 3MB
 
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Pre-Exascale Computing of Protein–Ligand Binding Free Energies with Open Source Software for Drug Design.pdf
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Gapsys, Vytautas, Author
Hahn, David F., Author
Tresadern, Gary, Author
Mobley, David L., Author
Rampp, Markus1, Author           
de Groot, and Bert L., Author
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1Max Planck Computing and Data Facility, Max Planck Society, ou_2364734              

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 Abstract: Nowadays, drug design projects benefit from highly accurate protein–ligand binding free energy predictions based on molecular dynamics simulations. While such calculations have been computationally expensive in the past, we now demonstrate that workflows built on open source software packages can efficiently leverage pre-exascale computing resources to screen hundreds of compounds in a matter of days. We report our results of free energy calculations on a large set of pharmaceutically relevant targets assembled to reflect industrial drug discovery projects.

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Language(s): eng - English
 Dates: 2022-02-22
 Publication Status: Published online
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 Rev. Type: Peer
 Identifiers: DOI: 10.1021/acs.jcim.1c01445
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Title: Journal of Chemical Information and Modeling
Source Genre: Journal
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Publ. Info: Washington, D.C. : American Chemical Society
Pages: - Volume / Issue: 62 (5) Sequence Number: - Start / End Page: 1172 - 1177 Identifier: ISSN: 1549-9596
CoNE: https://pure.mpg.de/cone/journals/resource/954925465222