A. T. Bogetti

A glycan gate controls opening of the SARS-CoV-2 spike protein

This study identifies a glycan gate and key residues that facilitate SARS-CoV-2 spike protein RBD opening through simulations and experimental validation.

A Minimal, Adaptive Binning Scheme for Weighted Ensemble Simulations

This paper introduces a minimal adaptive binning scheme for weighted ensemble simulations, showing it is more efficient than fixed binning in sampling rare events and estimating rate constants.