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OFraMP: a Fragment-Based Tool to Facilitate the Parametrization of Large Molecules

Martin Stroet,Bertrand Caron,Martin S. Engler,Jimi van der Woning,Aude Kauffmann,Marc van Dijk,Mohammed El-Kebir,Koen M. Visscher,Josef Holownia,Callum Macfarlane,Brian J. Bennion,Svetlana Gelpi-Dominguez,Felice C. Lightstone,Tijs van der Storm,Daan P. Geerke,Alan E. Mark,Gunnar W. Klau

Journal of Computer-Aided Molecular Design（2023）

Cited 7|Views26
Key words
Molecular fragments,Force fields,Automated topology builder,Partial charges,Drugs,Dendrimer,Molecular simulation
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