Hybrid Quantum Mechanics / Molecular Mechanics (QM/MM) Approaches to Biochemistry and Beyond
- Carme Rovira (University of Barcelona, Spain)
- Ursula Roethlisberger (Swiss Federal Institute of Technology Lausanne (EPFL), Switzerland)
- Mauro Boero (University of Strasbourg and CNRS - IPCMS, France)
- Ari Paavo Seitsonen (Ecole Normale Supérieure, France)
The scope of this tutorial, which follows two previous events held in February 2011 and 2013, is to present the main features of quantum mechanics / molecular mechanics (QM/MM) approaches for simulating biomolecular systems. The interest in multiscale approaches that are able to take into account different levels of accuracy in the description of large systems is continuously growing and has been honored by last year’s the Nobel Prize in Chemistry that was jointly awarded to M. Karplus, M. Levitt and A. Warshel. In fact, the combination of quantum mechanics and molecular mechanics (QM/MM), introduced by the seminal work of Warshel and Levitt (J. Mol. Biol. 103, 227, 1976), in combination with the increasing computational power of modern parallel, vector-parallel and hybrid CPU-GPU platforms, has lead to a real breakthrough in the simulations of realistic systems in condensed phases, in particular for the description of biomolecular reactions. The main goal of this tutorial will be to provide to neophytes a solid background to enable them to simulate complex systems of biological, medical and environmental relevance. The tutorial is organized with theoretical lessons and examples of successful (and unsuccessful) simulations, as well as with practical exercises, planned for the afternoon sessions.
Housing for five nights at the Youth Hostel in Lausanne will be provided by CECAM.
There is no registration fee for this tutorial.
Registration deadline has passed, we can no longer accept more participants.