March 22-26, 2015
OpenEye will be presenting and attending the 249th ACS National Meeting in Denver. In addition, we will also be presenting the OpenEye Outstanding Junior Faculty Award at the ACS meeting. The award, granted semi-annually, is designed to recognize the work of and assist rising new faculty members in gaining visibility within the COMP community. Recipients will be presented with their awards at the COMP division poster session. Presentation Schedule
Mon, March 23Tom Darden
How well can a force field match the Born-Oppenheimer surface? The water dimer as an example
Many body force fields such as Amoeba and the Gaussian Electrostatic Model (GEM) are compared to CCSD(T) quality calculations on full water dimer surfaces generated from classical MD trajectories as well as path integral MD simulations. The importance of penetration effects as well as conformational dependence of monomer properties are explored. The accuracy of dispersion corrected DFT, SAPT and MP2 calculations are also examined. Nonparametric statistical approaches to fit the errors are also discussed.
Wed, March 25
Exhaustive pairwise overlays: the gold standard for molecular alignment?
There are many existing methods for molecular alignment, taking a variety of different approaches to the problem of aligning molecules to assess similarity and differences in their shared shapes and chemical features. A major problem in the evaluation and validation of these methods has been the lack of a gold standard alignment methodology to which the results from other approaches can be compared. Here we present an exhaustive molecular alignment method we term subROCS. The alignments from subROCS are compared to a set of alternative methods using rigorous statistical comparisons. The impact of superior alignments in scoring and ranking molecules versus a reference, where better alignments are expected to provide better performance in lead discovery, is also explored.