Z. Gaieb

This study investigates how mutations in PI3Kγ affect its regulatory dynamics and identifies a strategy for developing selective inhibitors.

This paper develops an AI-driven workflow to simulate SARS-CoV-2 spike protein dynamics, revealing glycan shield structure, spike glycans' role in infectivity, and spike-ACE2 interactions.

This paper develops a multiscale coarse-grained model of the SARS-CoV-2 virion using structural data and all-atom simulations to enable large-scale viral process simulations.

This paper uses molecular dynamics simulations to study ACE2 flexibility in SARS-CoV-2 infection, finding structural dynamics that may aid viral entry and therapeutic design.

The paper uses molecular simulations to show that the SARS-CoV-2 spike protein's Y674-R685 loop binds to nicotinic acetylcholine receptors, with specific interactions and conformational changes observed across different receptor subtypes.

This study reveals the structural role of glycans in modulating SARS-CoV-2 spike protein conformational dynamics and ACE2 binding through molecular simulations and experiments.