Extensive Sampling of Molecular Dynamics Simulations to Identify Reliable Protein Structures for Optimized Virtual Screening Studies: The Case of the hTRPM8 Channel

Extensive Sampling of Molecular Dynamics Simulations to Identify Reliable Protein Structures for Optimized Virtual Screening Studies: The Case of the hTRPM8 Channel

(1) Background: Virtual screening campaigns require target structures in which the pockets are properly arranged for binding. Without these, MD simulations can be used to relax the available target structures, optimizing the fine architecture of their binding sites. Among the generated frames, the b...

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Bibliographic Details
Main Authors: Silvia Gervasoni, Carmine Talarico, Candida Manelfi, Alessandro Pedretti, Giulio Vistoli, Andrea R. Beccari
Format: Article
Language:English
Published: MDPI AG 2022-07-01
Series:International Journal of Molecular Sciences
Subjects:
virtual screening
systematic sampling
MD simulations
consensus models
LiGen software
EFO algorithm
Online Access:https://www.mdpi.com/1422-0067/23/14/7558

Internet

https://www.mdpi.com/1422-0067/23/14/7558

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