J. Crain

Electronic Polarizability Tunes the Function of the Human Bestrophin 1 Cl- Channel

The paper shows that electronic polarization is essential for accurately simulating Cl- permeation through the hBest1 channel and resolving ion-like densities in cryo-EM structures.

Influence of Electronic Polarization on the Binding of Anions to a Chloride-Pumping Rhodopsin

This study investigates how electronic polarization affects chloride ion binding to a chloride-pumping rhodopsin using molecular dynamics simulations with different force fields.

Structure adaptation in Omicron SARS-CoV-2/hACE2:Biophysical origins of evolutionary driving forces

This study uses molecular dynamics simulations to analyze structural and electrostatic changes in the SARS-CoV-2 Omicron variants (BA.1 and BA.2) compared to the wild type, revealing how mutations affect spike protein-hACE2 interactions and binding mechanisms.

Influence of effective polarization on ion and water interactions within a biomimetic nanopore

This study investigates ion and water interactions in a biomimetic nanopore using MD simulations with and without polarization effects, finding that polarization significantly influences ion behavior at hydrophobic interfaces.

Modified Bacterial Lipids Which Alter Membrane Surface Charge Reduce Binding of Antimicrobial Peptides

This study shows that modified bacterial lipids reduce antimicrobial peptide binding by altering membrane charge, as demonstrated through molecular dynamics simulations.