Application of Machine Learning Algorithms to Metadynamics for the Elucidation of the Binding Modes and Free Energy Landscape of Drug/Target Interactions: a Case Study

Titel:: Application of Machine Learning Algorithms to Metadynamics for the Elucidation of the Binding Modes and Free Energy Landscape of Drug/Target Interactions: a Case Study
Dokumenttyp:: Zeitschriftenaufsatz
Autor(en):: Siddiqui, Gohar Ali; Stebani, Julia A.; Wragg, Darren; Koutsourelakis, Phaedon‐Stelios; Casini, Angela; Gagliardi, Alessio
Zeitschriftentitel:: Chemistry – A European Journal
Jahr:: 2023
Volltext / DOI:: doi:10.1002/chem.202302375
Verlag / Institution:: Wiley
E-ISSN:: 0947-65391521-3765
Publikationsdatum:: 28.09.2023
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