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
Stichworte:
Research Article ; Research Articles ; collective variables ; machine learning ; metadynamics ; metallodrugs ; G-quadruplexes
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