1984, Ph.D. in Chemical Physics, University of Minnesota, Minneapolis
1979, B.S. in Chemistry, Royal Holloway College, London University
We employed umbrella sampling molecular dynamics simulations in explicit water to study the binding of the Mg(2+) cofactor to ribonuclease H (RNase H) from three different organisms. We show that the enzyme can differentiate between different Mg(2+)-binding modes that are nearly equally stable by creating a free-energy barrier between