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 13437, run 308
OpenJohn D. Chodera;
MD-A002Q9
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.
SGFRKMAFPS GKVEGCMVQV TCGTTTLNGL WLDDVVYCPR HVICTSEDML NPNYEDLLIR KSNHNFLVQA GNVQLRVIGH SMQNCVLKLK VDTANPKTPK YKFVRIQPGQ TFSVLACYNG SPSGVYQCAM RPNFTIKGSF LNGSCGSVGF NIDYDCVSFC YMHHMELPTG VHAGTDLEGN FYGPFVDRQT AQAAGTDTTI TVNVLAWLYA AVINGDRWFL NRFTTTLNDF NLVAMKYNYE PLTQDHVDIL GPLSAQTGIA VLDMCASLKE LLQNGMNGRT ILGSALLEDE FTPFDVVRQC SGVT
32 files · 784 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
