Ligand-induced Conformational Selection Predicts the Selectivity of Cysteine Protease Inhibitors - apo and validation MD

DOI10.5281/zenodo.3523307Zenodo3523307MaRDI QIDQ6702455

Dataset published at Zenodo repository.

Andrei Leitão, Charles A. Laughton, Geraldo Rodrigues Sartori, Carlos Alberto Montanari

Publication date: 1 November 2019

Copyright license: Creative Commons Attribution 4.0 International

Description

Supplementary data of Ligand-induced Conformational Selection Predicts the Selectivity of Cysteine Protease Inhibitors paper. This dataset consists ofmolecular dynamics simulations trajectories and topologyof Cruzain, Cathepsin K and Cathepsin L enzymes in it apo form, together with validation simulations.We ran five replicate 100ns simulations on each complex, with randomized initial velocities.

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