Alexy Onufriev

Professor, Departments of Computer Science and Physics

Program Focus

We are developing computational methods that are often used in
virtual screening and scoring approaches utilized in computer aided drug
design. The ultimate goal is to be able to predict, with high accuracy, the
thermodynamics of protein-ligand binding. At the most detailed, atomistic
level, accurate models of water becomes critical for the accuracy of the
over-all calculation; our group has developed several such models that have
become popular in the community, this effort continues.

We are also working on predictive models of chromatin (DNA)
compaction in living cells; the hope is that the fundamental understanding will eventually lead to completely novel therapeutic approaches.

We are also interested in how small
RNA fragments can be compacted, with an eye towards developing better
packaging strategies for siRNA payloads.

Selected Publications