5:30 – 6:00 p.m. Socializing (cash bar)
6:00 – 7:00 p.m. Dinner
7:00 – 8:00 p.m. Presentation (open to the public)
8:00 – 8:30 p.m. Q&A session
How integral equation theory fits into the drug discovery picture: the solvent slush
Jean-François Truchon, Ph.D., Research Scientist, Chemical Computing Group
Integral equation theories are mathematically derived from statistical mechanics and constitute an accurate middle ground between molecular dynamics (MD) and Poisson-Boltzmann methods. Not only does this class of theory correctly give access to thermodynamic quantities, but they also
link them to explicit particle distributions. We have recently been investigating a particular flavor - 3D-RISM/KH - looking for insights into the role of solvent and salts in the ligand binding event. We present preliminary results on small molecule free energies of solvation, prediction of bridging water positions, and the distribution of salt and water in active sites and protein cavities.