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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, B. (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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Gapsys_2022_JCIM.pdf (Publisher version), 3MB
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Gapsys_2022_JCIM.pdf
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 Creators:
Gapsys, V.1, Author           
Hahn, D. F., Author
Tresadern, G., Author
Mobley, D. L., Author
Rampp, M., Author
de Groot, B.1, Author           
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1Research Group of Computational Biomolecular Dynamics, MPI for biophysical chemistry, Max Planck Society, ou_578573              

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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: 2022-02-222022-03-14
 Publication Status: Published in print
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 Rev. Type: Peer
 Identifiers: DOI: 10.1021/acs.jcim.1c01445
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Project name : BioExcel
Grant ID : 823830
Funding program : Horizon 2020 (H2020)
Funding organization : European Commission (EC)

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Title: Journal of Chemical Information and Modeling
Source Genre: Journal
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Pages: - Volume / Issue: 62 (5) Sequence Number: - Start / End Page: 1172 - 1177 Identifier: -