Ligand alignment MD refinement

This directory contains 2 workflows.

Ligand alignment MD refinement 1

A Desmond molecular dynamics simulation is run on each ligand prealigned in the protein binding site. Then the representative frames are refined with Prime […]

Ligand alignment MD refinement 1-2

A Desmond molecular dynamics simulation is run on each ligand prealigned in the protein binding site. Then the representative frames are refined with Prime […]

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