A. MacKerell

Insights into substrate recognition and specificity for IgG by Endoglycosidase S2

This study uses molecular dynamics simulations to model how EndoS2 interacts with IgG, revealing structural insights into its substrate recognition and catalytic mechanism.

Contributions and competition of Mg2+ and K+ in folding and stabilization of the Twister Ribozyme

This study investigates how Mg2+ and K+ ions influence the folding and stabilization of the Twister ribozyme through molecular simulations, showing their distinct roles in charge neutralization and structural stability.

Mg2+ Impacts the Twister Ribozyme through Push-Pull Stabilization of Non-Sequential Phosphate Pairs

This study uses computational methods to investigate how Mg2+ stabilizes the Twister ribozyme by interacting with non-sequential phosphate pairs through a push-pull mechanism.

Impact of branching on the conformational heterogeneity of the lipopolysaccharide from Klebsiella pneumoniae: Implications for vaccine design

This paper uses molecular dynamics simulations to study how branching in Klebsiella pneumoniae LPS affects conformational states and antigenicity, suggesting a vaccine strategy targeting D-Gal-III with cross-reactivity experiments.