|My research program (which involves a number
of students and collaborators) has several ongoing projects:
Click on the Research link to learn more about
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.