Shape Signatures is a novel method, based on ray-tracing, for generating compact descriptors of the shapes of molecules and of macromolecular receptor sites. This work is carried out in collaboration with Prof. William Welsh at the University of Medicine and Dentistry of New Jersey.

ALMS(Automated Ligand binding with Multiple Substitutions), a system that runs under the SYBYL modelling package from Tripos, Inc. ALMS uses a combinatorial builder to generate large numbers of candidate ligands for a receptor site, and a genetic algorithm to optimize their orientations. This work is carried out in collaboration with Prof. Guillermo Moyna.

Halogenation of the t-butyl cation by bromine or chlorine is a "textbook" reaction that behaves in surprising ways. We are modelling this reaction using ab initio techniques. This work is carried out in collaboration with Profs. Murray Zanger, Rod Wigent and Jim McKee, and undergraduate Malela Mwamufiya.

In Vivo is a software system we are developing for modelling very large macromolecular complexes, such as those occuring in the cytoskeleton. This work is carried out in collaboration with Prof. Dick Gordon at the University of Manitoba.

Sulfur-aromatic interactions are an important class of contacts frequently observed in protein structures. We have carried out statistical studies of organic compounds in the Cambridge crystallographic database to better understand this interaction.