Anthony T. Bogetti

This paper investigates how the D614G mutation in SARS-CoV-2 spike protein alters conformational dynamics and allosteric communication, leading to faster RBD opening and increased infectivity.

This study combines normal modes with weighted ensemble simulations to generate unbiased protein pathways efficiently.

The paper evaluates a stress test for weighted ensemble simulations, leading to the development of a more efficient binless method for simulating ligand unbinding.

Rhapsody-2 is a machine learning tool that accurately predicts pathogenicity of single amino acid variants using sequence, structure, and dynamics features, achieving high performance across benchmark datasets.

This paper develops a deep learning method to identify progress coordinates during weighted ensemble simulations, improving folding rate constant estimation by >3-fold in protein folding simulations.