Ligand-induced Conformational Selection Predicts the Selectivity of Cysteine Protease Inhibitors - ICR and ICK complexes MD

DOI10.5281/zenodo.3518308Zenodo3518308MaRDI QIDQ6702447FDOQ6702447

Dataset published at Zenodo repository.

Geraldo Rodrigues Sartori, Charles A. Laughton, Andrei Leitão, 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 of molecular dynamics simulations trajectory and topologyof Cruzain, Cathepsin K and Cathepsin L enzymes in noncovalent and covalent complexes with selective ligand against Cruzain (ICR and CCR)and Cathepsin K (ICK and CCK). We ran five replicate 100ns simulations on each complex, with randomized initial velocities.

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