Speaker
Description
The development of new drugs and the study of their mechanisms of action can benefit from computational modelling. The need to use large model systems, combined with virtual screening of databases of compounds, severely limits the complexity of the computational methods applicable. The field is thus dominated by either statistical ("knowledge based") methods or molecular mechanics.
We have pioneered the application of semiempirical quantum-mechanical methods to this field. Besides higher accuracy, these methods have also one important practical advantage - they are based on fundamental physical principles so they do not need any system-specific parameterization. They are computationally more demanding, but with the recent developments in the algorithms, and with increasingly larger resources available, these methods can now be applied to many problems in this field.
I have already presented some results of this project, and this time I will focus on the methodology. We are developing our own corrections to the semiempirical QM methods, without which it will not be possible to achieve the required accuracy. This development starts with very accurate quantum-mechanical calculations to be used as a benchmark for parametrization and testing of the approximate methods.
