Molecular Modeling Lab

EDES Publications

List of EDES publications

Paper: Holo-like and Druggable Protein Conformations from Enhanced Sampling of Binding Pocket Volume and Shape

https://pubs.acs.org/doi/10.1021/acs.jcim.8b00730

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Recent Posts

Schrödinger Local Installation Guide

Prerequisites: * Server license is already installed and configured for the group. * User needs a personal

python with conda

A very short guide for installing python packages (pymol in this example) as a non-privileged

Enhanced Sampling of Binding Pocket Volume and Shape (tutorial)

In this page you can find the Enhanced Sampling of Binding and Pocket Volume and

CONTACTS

Giuliano Malloci

Attilio Vittorio Vargiu

Paolo Ruggerone