Organisation

The MD group, headed by Prof. S.J. Marrink, concentrates on dynamical simulation of biopolymers and lipid aggregates. The aim is to understand and predict macroscopic behaviour of complex biomolecular systems on the basis of the effective interactions between atoms. There are several levels of approach, all of which are pursued in our group:

• For processes where quantum-dynamical aspects are important, such as proton and electron transfer, mixed quantum and classical dynamics is used;
• On the atomic level, classical molecular dynamics (MD) simulations are carried out on systems including up to hundreds of thousands of particles;
• On the molecular, but supra-atomic level, details of uninteresting atomic motions are averaged out or replaced by stochastic terms, thus concentrating on essential motions and coarse grained dynamics.

The MD group is home to the new MARTINI coarse grained forcefield for biomolecular simulations. Furthermore, the MD group remains closely linked to the ongoing development of the GROMACS software, the origins of which are found in this group.

 

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