The Future Value Creation Research Center(FVCRC), GSI-NU will be held the 2nd FVC Colloquium on 23th January, 2018 as follows.
1.Date ： 23th January, 2018 13：00-14：00
2.Place ：Graduate School of Informatics building 1F Lecture Room 1
3.Speaker：Prof. Manuel Felipe Ruiz-Lopez
4.Title : Recent advances and future challenges in quantum/classical molecular
dynamics simulations of complex systems
In recent years, the combined QM/MM (Quantum Mechanics/Molecular Mechanics) approach has become a standard tool in theoretical chemistry. First developed by the 2013 Nobel Laureates A. Warshel, M. Levitt and M. Karplus at the semiempirical level to study chemical processes of biological relevance, the method was rapidly extended to ab initio and density functional methods. It opened an avenue to carry out molecular dynamics simulations of chemical events in complex systems, such as solutions or enzymes, and to improve our understanding of reaction mechanisms and activation to the transition state. However, because of its high computational cost, QM/MM simulations suffer in general from two main shortcomings: the use of low-level QM methods, and a limited statistical sampling. In this presentation, I will discuss some recent advances in the methodology based on the use of perturbation theory and enhanced sampling algorithms, which have allowed to reach the multi-nanosecond time scale and to get free energy landscapes with highly-accurate correlated ab initio methods. Some examples of interest in solution chemistry will be chosen to illustrate the theoretical approach.
* Please find the following web-page as the previous Colloquium of the FVC Colloquium series