Shachi Gosavi

This paper uses molecular dynamics simulations to show that the transmembrane domain (TMD) of SARS-CoV-2 spike regulates the kinetics of S2 conformational transitions by modulating TMD dynamics and coupling with S1.

SuBMIT generates input files for molecular dynamics simulations of coarse-grained structure-based models using GROMACS and OpenMM/OpenSMOG.

The paper examines the lengths of transmembrane helices in class I viral fusion proteins and finds they are longer than model membranes, suggesting functional relevance for viral fusion.