Latest publications

Ion pairing in aqueous tetramethylammonium–acetate solutions by neutron scattering and molecular dynamics simulations
Physical Chemistry Chemical Physics 27 (5): 2553-2562 (2025)
Developing and Benchmarking Sulfate and Sulfamate Force Field Parameters via Ab Initio Molecular Dynamics Simulations To Accurately Model Glycosaminoglycan Electrostatic Interactions
Journal of Chemical Information and Modeling 64 (18): 7122–7134 (2024)
Effective Inclusion of Electronic Polarization Improves the Description of Electrostatic Interactions: The prosECCo75 Biomolecular Force Field
Journal of Chemical Theory and Computation 20 (17): 7546–7559 (2024)