Increased throughput in methods for simulating protein ligand binding and unbinding

Author:

Zia Syeda Rehana,Coricello AdrianaORCID,Bottegoni GiovanniORCID

Funder

Ministero dell’Istruzione, dell’Università e della Ricerca

European Union

Publisher

Elsevier BV

Reference51 articles.

1. Rigorous free energy simulations in virtual screening;Cournia;J Chem Inf Model,2020

2. Kinetics from metadynamics: principles, applications, and outlook;Ray;J Chem Theor Comput,2023

3. Docking and scoring in virtual screening for drug discovery: methods and applications;Kitchen;Nat Rev Drug Discov,2004

4. Structure based virtual screening: fast and slow;Varela-Rial;WIREs Computational Molecular Science,2022

5. Protein-ligand docking;Bottegoni;Front Biosci,2011

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