Soft Matter and Complex Systems Seminar

The understanding of the catalytic process of a targeted enzyme might be a very important step for successful drug design process. Having an experimentally resolved structure is a must. Yet, it is merely a starting point of the way towards understanding the full picture of the enzyme's mechanism of action. There are several levels of theory we can use for studying an enzymatic machinery. The classical models fail to properly describe catalytic reactions. I would like to show you how we can overcome that limitations by using a combination of polarizable force field models and quantum mechanical calculations.