Computational Chemistry Research Group

Computational Chemistry is one of the research themes united in the Van 't Hoff Institute for Molecular Science at the University of Amsterdam. The research in the Computational Chemistry Group focuses on the development and application of molecular simulation methodology to obtain a better understanding of the behavior of (bioinspired) materials and of biochemical and physical processes that are of technological and scientific importance.

The scope of the research can be divided in several subtopics:

  • Catalysis
    The effect of temperature and environment on a chemical reaction is studied by molecular simulations employing density functional calculations.
  • Material Science
    The prediction of material properties is of interest from both an academic and an industrial point of view. Molecular simulation is complementary to experiment and can - in principle - be used to design novel materials.
  • Modeling of biochemical and biophysical phenomena
    Inside a living cell, proteins interact with each other in complex manners. Molecular simulation is employed to study structure, dynamics and function of all-atom and coarse-grained model proteins.
  • The right method to get the right answer
    Molecular simulation is computationally intensive. New computational methods are introduced and developed in order to enhance the simulation efficiency.

Focus on Research

Interviews with Computational Chemistry researchers.

Published by  HIMS

10 September 2012