Rapid Rescoring and Refinement of Ligand–Receptor Complexes Using Replica Exchange Molecular Dynamics with a Monte Carlo Pose Reservoir
Juan Alcantara,
Kelley Chiu,
John D. Bickel
et al.
Abstract:Virtual screening (VS) involves generation
of poses for
a library
of ligands and ranking using simplified energy functions and limited
flexibility. Top-scored poses are used to rank and prioritize ligands.
Here, we adapt the reservoir replica exchange molecular dynamics (res-REMD)
method to rerank poses generated through VS. REMD simulations are
carried out but with occasional Monte Carlo jumps to alternate VS-generated
poses using a Metropolis criterion. The simulations converge within
10 ns for all systems, … Show more
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