Rebecca C. Wade

This study uses molecular dynamics simulations to analyze how IL-13 binds and dissociates from its receptors, identifying key determinants of residence times and dissociation mechanisms.

The paper uses molecular dynamics simulations to study how glycosylation affects the structure, flexibility, and neurotrophin binding of p75, TrkA, and TrkB receptors.

This study shows K5 polysaccharides inhibit SARS-CoV-2 by blocking spike binding to ACE2 and furin cleavage, with K5OSH showing stronger antiviral activity than heparin.

This study uses molecular dynamics simulations to identify active and inactive states of neurotrophin receptor transmembrane domains and suggests distinct signaling mechanisms for different receptors.

This paper designs a high-affinity nanobody against SARS-CoV-2 spike protein using CDR-grafting combined with molecular simulation and machine learning.

This paper uses molecular dynamics simulations to show that heparan sulfate and N-glycans stabilize the SARS-CoV-2 spike:ACE2 complex and promote viral entry by triggering structural changes.

This study uses multiresolution molecular dynamics simulations to show how conformational changes in CYP 2B4 affect ligand access and inhibitor binding.

This paper introduces {tau}RAMD, a method to compute protein-protein dissociation rates and mechanisms, showing good agreement with experimental data and identifying mutation-sensitive hotspots.

This study shows that somatic hypermutation increases cross-reactivity of anti-PfCSP antibodies by enhancing flexibility in antigen-bound complexes, but reduces serum stability.

The paper develops two models, TRAPP-LR and TRAPP-CNN, to predict protein druggability and its variation with conformational changes, integrated into the TRAPP tool for analyzing binding pocket dynamics.

The paper uses simulations to show that the inactive ternary complex of AC5, Golf, and Gi enables synergistic cAMP production in response to coincident neuromodulatory signals.