Molecular simulations are the ideal tool to obtain detailed information of the molecular scale which is often invisible for experiments. However, we are still far from a situation in which industries and pharmaceutical laboratories effectively design new materials and medicines based on molecular modelling. Present simulations techniques can not reach the required system- and length scales that are required for complex chemical and biological processes or are based on inaccurate oversimplified models whi ch make them unreliable. This research proposal aims to realize the ultimate dream of every researcher in the field of molecular modelling: running efficient and accurate quantum based dynamics of chemical reactions without the necessity to develop a new forcefield for each system which is painful and time-consuming process. The method that we will develop is the dynamical equivalent of Quantum Mechanics-Molecular Mechanics (QM-MM). Just like in QM-MM we combine the best of both worlds, accurate quantum- based MD and fast classical MD simulations using an initially standardly parameterized forcefield. However, whereas QM-MM is designed to obtain large system size with QM accuracy, our method is designed to boost timescale, even beyond the point of strai ghtforward classical MD. The method is based on path sampling using the Replica Exchange Transition Interface algorithm (RETIS). This method allows for a very natural and exact approach to combine QM and classical potentials and update the classical force field parameters on-the-fly during the simulation. This method will crate an avalanche applications and scientific users since it allows to study an important category of processes, chemical reactions in a complex environment, for which an efficient method is yet lacking.
Project leader: Titus Sebastian van Erp
Institution: Institutt for kjemi