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2.4.2 TRAPP calculations and extraction of active site conformations from 500 ns MD simulations The RMSF values for heavy atoms (backbone and side chain) were calculated for active site residues, key pocket (refer to Section 2.1.2)

Allison is a distinguished professor and dean at Indiana University-Bloomington and is acting as an independent consultant to Ro and his views do not necessarily represent those of Indiana University-Bloomington or any other organization Dr

doi: 10.3390/ijms20236024 [DOI] [PMC free article] [PubMed] [Google Scholar] 170

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