Researcher

CpHMD Container - a stochastic constant-pH Molecular dynamics container available to all. (Manuscript in preparation)

Toward Accurate pH-Dependent Binding Constant Predictions Using Molecular Docking and Constant-pH MD Calculations.

A novel combinatory treatment against a CDDP-resistant non-small cell lung cancer based on a Ruthenium(II) cyclopentadienyl compound

Fighting Multidrug Resistance with Ruthenium-Cyclopentadienyl Compounds: Unveiling the Mechanism of P-gp Inhibition

MembIT - a tool to calculate solute membrane insertions and deformations in molecular dynamics simulations

Predicting stable binding modes from simulated dimers of the D76N mutant of B2-microglobulin

Improved GROMOS 54A7 Charge Sets for Phosphorylated Tyr, Ser, and Thr to Deal with pH-Dependent Binding Phenomena