10.17632/5JFSX6J75G.2
Sekijima, Masakazu
Masakazu
Sekijima
Trajectory data of molecular dynamics simulation of SARS-CoV-2 Main Protease and inhibitor drug candidates
Mendeley
2020
Dataset
Drug
Molecular Dynamics
Molecular Docking
Severe Acute Respiratory Syndrome Coronavirus 2
Coronavirus Disease 2019
Yoshino, Ryunosuke
Ryunosuke
Yoshino
Yasuo, Nobuaki
Nobuaki
Yasuo
2020-04-21
10.17632/5jfsx6j75g
Creative Commons Attribution 4.0 International
MD simulations were performed using Desmond on supercomputer TSUBAME 3.0. The inhibitor-SARS-CoV-2 Mpro complex models were placed in the orthorhombic box with a buffer distance of 10 Å in order to create a hydration model. TIP3P water model was used for creation of the hydration model. We performed MD simulations under the NPT ensemble for 1 μs on three complex structures using OPLS3e force field.