Session Chair: Lance Westeroff, Quantum Bio
Tuesday, 10 February 2015, from 09:00 to 12:00
SUMMARY
Thanks to a surge in availability of linear scaling algorithms, improved models, and faster hardware, there has been greater use of quantum mechanics and mixed-QM/MM methods in all areas of structure based drug discovery.
The knowledge of the transition state is critical for predicting the mechanism and the kinetics of a chemical transformation.
Glutaminyl Cyclases are responsible for the formation of pyroglutamyl residues at the N-terminus of peptides out of glutamines and glutamates.
A method for obtaining electrostatic multipoles for protein-ligand systems is proposed. Atomic multipoles (up to octupoles) are calculated with GAMESS using the Distributed Multipole Analysis (DMA) method.
Explicit treatment of electronic polarizability in empirical force fields offers the potential to significantly improve the accuracy of molecular simulations of macromolecules in condensed phases.
