Ricardo Mata,

Faculdade de Ciências de Universidade de Lisboa


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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