Ricardo Mata,

Faculdade de Ciências de Universidade de Lisboa –

Abstract:

The range of application of quantum mechanical methods has been increasing rapidly in the last few years. Today, one is able to study large biomolecular systems at a level of accuracy which a decade ago was only possible for 5-10 atoms. These developments are an outcome of the increasing computer power available to the quantum chemist, but also by new theories/procedures which have helped remove
some of the major bottlenecks in the calculations.

In this talk, a short introduction to the methods of molecular and quantum mechanics will be given, addressing also their coupling in multi-level calculations. The application of these methods in the study of an enzymatically catalized reaction will be discussed, with a focus on the major computational bottlenecks as well as accuracy. Finally, I will review some of the latest developments on the use of heterogeneous acceleration in the field, namely with Nvidia GPUs and ClearSpeed processors.

 

Date: 2009-Jan-21     Time: 14:00:00     Room: 336

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