Computational Physical Chemistry

Welcome to the Computational Physical Chemistry Group

Our research focuses on understanding solvation and molecular interactions in aqueous interfacial environments using statistical mechanics and state-of-the-art molecular simulation methods. We develop computational methods for deriving supra-atomic coarse-grained models for multiscale simulations of molecular and macromolecular systems.

From left to right: Marco Dallavalle, Imke Murschel, Nico van der Vegt, Divya Nayar, Angelina Folberth, Cahit Dalgicdir, Ellen Bruce, Gregor Deichmann, David Rosenberger, Francisco Rodríguez-Ropero, Marvin Bernhardt, Kaustubh Rane

New Publications:

T. Pfeiffer, A. De Nicola, C. Montis, F. Carlà, N.F.A. van der Vegt, D. Berti, G. Milano

Nanoparticles at Biomimetic Interfaces: Combined Experimental and Simulation Study on Charged Gold Nanoparticles/Lipid Bilayer Interfaces

J. Phys. Chem. Lett. 10, 129-137 (2019) DOI

G. Deichmann, N.F.A. van der Vegt

Bottom-up approach to represent dynamic properties in coarse-grained molecular simulations

J. Chem. Phys. 149, 244114 (2018) DOI

I.M. Ilie, D. Nayar, W.K. den Otter, N.F.A. van der Vegt, W.J. Briels

Intrinsic Conformational Preferences and Interactions in α-Synuclein Fibrils: Insights from Molecular Dynamics Simulations

J. Chem. Theory Comput. 14, 3298-3310 (2018) DOI