Folding@home molecular dynamics simulations of Diamond Light Source / XChem X-ray structures of small molecule inhibitors of the SARS-CoV-2 main protease from the COVID Moonshot; project 13433, run 119

This dataset contains all-atom molecular dynamics simulations starting from Diamond Light Source / XChem X-ray structures of small molecule inhibitors of the SARS-CoV-2 main viral protease (Mpro, 3CLpro) from the COVID Moonshot simulated on Folding@home with gromacs. All X-ray structures come from the XChem Fragalysis platform as of 2020-12-21. These structures are linked to activity data on the COVID Moonshot Structures browser.

Program

OpenMM 7.4.2

Force field

Amber ff14SB, OpenFF 1.3.0

Water model

TIP3P

Method

Classical MD

Ensemble

NPT

Temperature

300 K

Length

1,000 ns

Frames

1,000

Size

4,683 atoms

Research groups

Sloan Kettering Institute, Chodera lab

We are thankful to the Folding@home community for their generous donations that made this simulation dataset possible. SS is a Damon Runyon Quantitative Biology Fellow funded by the Damon Runyon Cancer Research Foundation