Computational Physical Chemistry

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
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