Event Information
Towards Next Generation Forcefields?
- Abstract:
Currently many groups in the macromolecular simulation field are focused on increasing the length of computer simulations, or otherwise improving the configurational sampling (e.g. protein folding). Other groups, including ours, are instead focused on improving the description of the intermolecular interactions. Of the latter groups, many are attempting to use functional forms close to the popular current generation force fields, whereas we are interested in more complex forms that can capture more of the details of interactions at short range.
In this talk I will describe our efforts to make macromolecular simulations possible for more complex force fields, including the polarizable extra-point AMBER forcefield, the polarizable multipolar AMOEBA forcefield, the SIBFA forcefield, and our own Gaussian electrostatic model (GEM) forcefield based on explicit modeling of quantum chemical electron density. I will also try to comment on whether all this extra complexity does any good.
Host: Weitao Yang
Theory Group Seminar