Integral equation theories are mathematically derived from statisticalmechanics and constitute an accurate middle ground between moleculardynamics (MD) and Poisson-Boltzmann methods. Not only does this class oftheory correctly give access to thermodynamic quantities, but they alsolink them to explicit particle distributions. We have recently beeninvestigating a particular flavor - 3D-RISM/KH - looking forinsights into the role of solvent and salts in the ligandbinding event. We present preliminary results on small molecule freeenergies of solvation, prediction of bridging water positions,and the distribution of salt and water in active sitesand protein cavities.

How integral equation theory fits into the drug discovery picture:
the solvent slush

242nd National Meeting (2011)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.

How integral equation theory fits into the drug discovery picture: the solvent slush