Nowadays, computer simulations play an important role in modern chemistry and biophysics. Simulations of chemical reaction pathways could provide an atomistic insight into many natural and technological processes. To perform such kind of modelling in complex systems that include solvent and/or proteins, Multi-scale Quantum Mechanics / Molecular Mechanics (QM/MM) approaches are often used.
In this webinar, I will present the newly developed fully integrated QM/MM interface between the GROMACS molecular dynamics program and the CP2K quantum chemistry package. The new interface enables users to smoothly set up QM/MM models of their system and use all simulation techniques available in GROMACS to study the chemistry.
Department of Chemistry and Nanoscience Center, University of Jyväskylä, Finland
Dmitry received his Ph.D. at Moscow State University (2013) focusing on the development and application of hybrid quantum-mechanics/molecular mechanics (QM/MM) methods for studies of biological systems properties. Since 2013 he has been working in the group of Prof. Groenhof at University of Jyväskylä as a Postdoctoral Researcher. In 2015 he received Academy of Finland Postdoctoral Researcher funding. From 2019 he has been working within BioExcel Centre of Excellence on the implementation of multiscale methods for performing simulations of chemical and biological systems.
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Title: Multiscale QM/MM simulations: exploring chemical reactions using novel GROMACS/CP2K interface