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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.