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Title:

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

Document type:
Zeitschriftenaufsatz
Author(s):
Siddiqui, Gohar; Stebani, Julia; Wragg, Darren; Koutsourelakis, Phaedon-Stelios; Casini, Angela; Gagliardi, Alessio
Journal title:
Chemistry – A European Journal
Year:
2023
Fulltext / DOI:
doi:10.1002/chem.202302375
Publisher:
Wiley
E-ISSN:
0947-65391521-3765
Date of publication:
09.08.2023
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