An Integrated Markov State Model and Path Metadynamics Approach To Characterize Drug Binding Processes

Unveiling the mechanistic features of drug-target binding is of central interest in biophysics and drug discovery. Herein, we address this challenge by combining two major computational approaches, namely, Molecular Dynamics (MD) simulations and Markov State Models (MSM), with a Path Collective Vari...

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Veröffentlicht in:	Journal of chemical theory and computation 2019-10, Vol.15 (10), p.5689-5702
Hauptverfasser:	Bernetti, Mattia, Masetti, Matteo, Recanatini, Maurizio, Amaro, Rommie E, Cavalli, Andrea
Format:	Artikel
Sprache:	eng
Schlagworte:	Binding Biological activity Biophysics Computer simulation Coordination compounds Free energy Molecular dynamics
Online-Zugang:	Volltext
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