Ligand Accessibility Insights to the Dengue Virus NS3-NS2B Protease Assessed by Long-Timescale Molecular Dynamics Simulations.

"denv-3 protease (wild-type pdb id: 3u1i ) was selected among other available structures for the molecular dynamics simulations based on the resolution (2 3 a) and the presence of a peptide inhibitor (ndl) bz-nle-lys-arg-arg-h where bz represents a benzyl group and nle stands for norleucine. trajectories and interaction data are available in the zenodo repository (under the code: 10 5281/zenodo 3732941)."

"Conflict of interest The authors declare no conflict of interest."

"This work was supported by the UFMG intramural funds, CAPES (88887.595578/2020‐00), CNPq (132732/2018‐1) and FAPEMIG (APQ‐03058‐18) for the fellowship of M.S.M.S. The authors thank CSC – Finland for the very generous computational resources provided. The authors also thank Ewen MacDonald for critical reading and language corrections. Open access funding enabled and organized by Projekt DEAL."