Koen Visscher – PhD, MD Group, SCMB

Title: A systematic approach to calibrate a transferable polarizable force field A parameter set

In this work parameters are developed for a polarizable biomolecular force field. Starting from the non-polarizable GROMOS 53A5/53A6 parameter set, condensed-phase interaction parameters are calibrated using a QM/MM approach. Here we show that the transferability of force-field parameters can be improved by a systematic (analytical) approach to the calibration effort. Application of these approaches is demonstrated in the calibration of force-field parameter sets for small organic molecules, optimized to reproduce pure-liquid (thermodynamic, dielectric) properties, as well as hydration free energies.


Dr Tim Gould – School of Natural Sciences, Griffith University

Title: van der Waals forces in nanosystems: the weird and the wonderful, and what we can do about them

Engineering at the nanoscale is rapidly changing from science fiction to science fact. Many nanosystems rely on a mixture of chemical and van der Waals dispersion bonding to stick together. But, in many nanosystems, the nature of the dispersion interactions is weird. In this talk I will describe some of our theoretical research into why these forces are weird, and what computational modellers can do about them.