U. L. Mallimadugula

This study uses single-molecule spectroscopy and molecular dynamics simulations to show that ApoE4 has extensive conformational heterogeneity in both lipid-free and lipid-bound states, differing from previous models.

The paper investigates how a cryptic pocket in β-lactamase, formed under the Ω-loop, enhances enzyme activity against penicillin, suggesting excited states can improve function.

This paper investigates a hypothetical molecular motor using parallel ratchet and stroke mechanisms, showing how such a system could achieve an optimal force for function and how to detect it experimentally.

The paper uses exascale simulations to study SARS-CoV-2 protein dynamics, revealing cryptic epitopes and conformational changes that inform antiviral target design.

This study identifies a cryptic pocket in Ebola VP35 that allosterically controls RNA binding, validated through simulations, experiments, and drug-like modifications.