Ursula Keller wins “Swiss Nobel” Marcel Benoist Prize- for pioneering work in ultrafast lasers
MUST2022 Conference- a great success!
New scientific highlights- by MUST PIs Wörner, Chergui, and Richardson
FELs of Europe prize for Jeremy Rouxel- “Development or innovative use of advanced instrumentation in the field of FELs”
Ruth Signorell wins Doron prizefor pioneering contributions to the field of fundamental aerosol science
New FAST-Fellow Uwe Thumm at ETH- lectures on Topics in Femto- and Attosecond Science
International Day of Women and Girls in Science- SSPh asked female scientists about their experiences
New scientific highlight- by MUST PIs Milne, Standfuss and Schertler
EU XFEL Young Scientist Award for Camila Bacellar,beamline scientist and group leader of the Alvra endstation at SwissFEL
Prizes for Giulia Mancini and Rebeca Gomez CastilloICO/IUPAP Young Scientist Prize in Optics & Ernst Haber 2021
Nobel Prize in Chemistry awarded to RESOLV Member Benjamin List- for the development of asymmetric organocatalysis
NCCR MUST at Scientifica 2021- Lightning, organic solar cells, and virtual molecules

CECAM Tutorial on Hybrid Quantum Mechanics / Molecular Mechanics (QM/MM) Approaches to Biochemistry and Beyond

Date Do, 19.03.2015 - Fr, 13.03.2015
Location Centre Européen de Calcul Atomique et Moléculaire (CECAM), EPF Lausanne
Program CECAM (Centre Européen de Calcul Atomique et Moléculaire) is a European organization devoted to the promotion of fundamental research on advanced computational methods and to their application to important problems in frontier areas of science and technology.

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.
Download (75 KB)
(75 KB)
NCCR MUST Office : ETHZ IQE/ULP-HPT H3 | Auguste-Piccard-Hof 1 | 8093 Zurich | E-Mail
The National Centres of Competence in Research (NCCR) are a research instrument of the Swiss National Science Foundation