Assessments of classical forcefields for conformational searches

with Geoffrey Hutchison (Pitt)


Current Students: Karthikeyan Saravanan

Overview: Classical forcefields are widely used to drive molecular dynamics simulations and for rapidly identifying low-energy confirmations of different molecules.  While such forcefields are generally considered sufficiently accurate for qualitative comparisons, extensive and systematic assessments of their accuracy have not yet been carried out. 

Ongoing work: In collaboration with Geoff Hutchison’s (Pitt-Chemistry) group, we are evaluating the performance of classical force fields in identifying correlations in low energy conformers as well as rank correlation compared to higher level theory across data sets containing several hundred ‘drug-like’ molecules. A manuscript on this topic is forthcoming.