The quest for the perfect force field

by Stefano Piana-Agostinetti (D. E. Shaw Reseach, New York, USA)

Thursday 22 Sept 2011, 14:30 → 17:00 Europe/Rome

Aula Rasetti (Dip. di Fisica - Edifico G. Marconi)

Increasing the length of molecular dynamics simulations up to the millisecond time scale has exposed a number of limitations in the accuracy of commonly employed force fields. Here I will describe the force field problems that we have encountered in our studies, how we identified and addressed them, and what we have learned in the process about the biophysics of the systems we are investigating.