Justin A. Lemkul

This paper extends the SILCS method with the Drude polarizable force field to improve ligand-nucleic acid interaction modeling and drug design.

This study identifies diverse tetrodotoxin analogs in Pacific newts and shows some are more effective against resistant garter snake sodium channels.

The paper identifies a conserved arginine residue critical for maintaining interface integrity in septin protofilaments across species using molecular dynamics simulations and experimental validation.

The paper uses polarizable molecular dynamics simulations to quantify how induced dipole effects influence small molecule permeation through a model phospholipid bilayer, comparing results with nonpolarizable simulations.

This study uses molecular dynamics simulations to analyze how coenzyme F430 modifications affect the structural dynamics and electric fields of methyl-coenzyme M reductase (MCR) active sites.

The paper uses molecular dynamics simulations to study base pair formation at the HIV-1 LTR-III G-quadruplex:duplex junction, revealing electrostatic and geometric factors influencing base pair stability.