An introduction to quantum mechanical continuum solvation models
Presenter
December 7, 2008
Keywords:
- Continuum models
MSC:
- 82B21
Abstract
Continuum solvation models have a quite long history which goes back to the first versions by Onsager (1936) and Kirkwood (1934), however only recently (starting since the 90’s) they have become one of the most used computational techniques in the field of molecular modelling. This has been made possible by two factors which will be presented and discussed in the present talk, namely the increase in the realism of the model on the one hand, and the coupling with quantum-mechanical approaches on the other hand.
In particular, the talk will focus on a specific class of continuum solvation models, namely those using as a descriptor for the solvent polarization an apparent surface charge (ASC) spreading on the molecular cavity which contains the solute.