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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 Ali ; Stebani, Julia A. ; Wragg, Darren ; Koutsourelakis, Phaedon-Stelios ; Casini, Angela ; Gagliardi, Alessio
Keywords:
Research Article ; Research Articles ; collective variables ; machine learning ; metadynamics ; metallodrugs ; G-quadruplexes
Journal title:
Chemistry - A European Journal
Year:
2023
Journal volume:
29
Journal issue:
62
Fulltext / DOI:
doi:10.1002/chem.202302375
E-ISSN:
0947-6539 ; 1521-3765
Date of publication:
28.09.2023
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