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:

K. Rane, N.F.A. van der Vegt

Using Grand Canonical Monte Carlo Simulations to Understand the Role of Interfacial Fluctuations on Solvation at the Water–Vapor Interface

J. Phys. Chem. B. (2016) DOI

F. Rodríguez-Ropero, P. Rötzscher, N.F.A. van der Vegt

Comparison of Different TMAO Force Fields and Their Impact on the Folding Equilibrium of a Hydrophobic Polymer

J. Phys. Chem. B. 120, 8757-8767 (2016) DOI

P. Ganguly, N.F.A. van der Vegt, J.-E. Shea

Hydrophobic Association in Mixed Urea-TMAO Solutions

J. Phys. Chem. Lett. 7, 3052-3059 (2016) DOI