Studentship on EPSRC funded research project in structural
bio/chemo-informatics - Department of Chemistry, University of Cambridge
Novel Computational Approaches to the Understanding and Prediction
of Protein-Ligand Interactions
The prediction, design, evolution and energetics of protein-ligand
interactions allow a systematic and detailed understanding of binding
that will feed into the area of molecular design, particularly
in drug design (computational pharmacology).
The aim is to understand protein-ligand binding in order to aid the design
of new drugs, contribute to the prediction of side effects, the assignment
of proteins molecular functions from genetic data, and the annotation of
genomes. We will develop a database of protein-ligand interactions
containing chemical, biochemical and bioinformatics data.
This will be sub-divided into characteristic datasets reflecting different
aspects of structure binding and evolution. We will carry out specific
studies based on molecular similarity in order to establish correlations
between, on the one hand, the structural, sequence and evolutionary
relationships between proteins and, on the other hand, the molecular
similarities of the ligands they bind. We hope to survey across pairs of
protein-ligand complexes in the different characteristic subsets.
We will also study interaction type usage in order to determine
characteristic patterns in protein-ligand complexes belonging to the
characteristic subsets and to cluster the complexes on the basis of these
This will include computational methods, structural biochemistry, chemical
biology and research methods.
This projects will be in the Unilever Cambridge Centre for Molecular
Informatics, Department of Chemistry. The new building with state of the
art facilities opened in December 2000. The centre offers a stimulating
and exciting working environment for research in one of the world's
leading chemical laboratories. New methods will be devised for creating,
manipulating and storing molecular data to deepen our understanding of
molecules and their properties and to allow novel in-silico
For further information on the Unilever Cambridge Centre for Molecular
Informatics look at http://www-ucc.ch.cam.ac.uk/
For further information on the PhD project contact Dr. J.B.O. Mitchell
Email: jbom1 at cam.ac.uk> Phone: +44-(0)1223-762983.