Dr. Lim, Carmay ’s Lab林小喬 博士 實驗室

Protein/solvent medium effects on Mg(2+)-carboxylate interactions in metalloenzymes.

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