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  1. PaCS-Q PaCS-Q Public

    PaCS-Q is a Python toolkit designed to assist with Parallel Cascade Selection simulations (PaCS) for studying protein structural transitions in MD and QM/MM MD level.

    Python 19 1

  2. DFDD DFDD Public

    This notebook presents a cloud-friendly workflow for performing fully dynamic docking using OpenMM and an implementation of the LB-PaCS-MD (Ligand Binding Path Sampling based on Parallel Cascade Se…

    11 3

  3. anyone-docking anyone-docking Public

    Python