UMBC High Performance Computing Facility
Please note that this page is under construction. We are documenting the
240-node cluster maya that will be available after Summer 2014.
Currently, the 84-node cluster tara still operates independently,
until it becomes part of maya at the end of Summer 2014.
Please see the 2013 Resources Pages under the Resources tab for tara information.
Developing force field parameters for small molecule
inhibitors of HCV polymerase
Ian F. Thorpe,Chemistry and Biochemistry, UMBC
Kendra Johnson, Chemistry and Biochemistry, UMBC
Andrew Liem, Biological Sciences, UMBC
Jodian Brown, Chemistry and Biochemistry, UMBC
Daniel Dagenhart, Chemistry and Biochemistry, UMBC
The ultimate objective of this project is to use molecular dynamics
simulations to understand the effects mediated when two allosteric inhibitors
bind to the Hepatitis C virus polymerase simultaneously. In order to carry out
these studies we will need to develop force field parameters for the allosteric
inhibitors that bind to the enzyme. Thus, our immediate goal is to employ
electronic structure calculations to develop accurate force field parameters
for two allosteric inhibitors of this enzyme.