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 349
OpenJohn D. Chodera;
MD-A0021W
John D. Chodera;
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.
FRKMAFPSGK VEGCMVQVTC GTTTLNGLWL DDVVYCPRHV ICTSEDMLNP NYEDLLIRKS NHNFLVQAGN VQLRVIGHSM QNCVLKLKVD TANPKTPKYK FVRIQPGQTF SVLACYNGSP SGVYQCAMRP NFTIKGSFLN GSCGSVGFNI DYDCVSFCYM HHMELPTGVH AGTDLEGNFY GPFVDRQTAQ AAGTDTTITV NVLAWLYAAV INGDRWFLNR FTTTLNDFNL VAMKYNYEPL TQDHVDILGP LSAQTGIAVL DMCASLKELL QNGMNGRTIL GSALLEDEFT PFDVVRQCS
19 files · 310 MB
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
