Our present research interests are in two areas: (i) nucleoside material chemistry (synthesis, characterization of interactions); and (ii) computational chemistry related to the mechanisms of enzyme catalysis (utilizing the programs AMBER, CHARMM, GAUSSIAN ETC.) Ongoing nucleoside problems involve the design, synthesis and study of compounds that may be used as antisence/antigene agents as well as research tools in the study of DNA-protein interactions. These materials consist of oligomers that are similar to DNA and are intended to bind to specific sites of the DNA or RNA in the target cell (examples DNG, RNG and DNmt) or agents that can bind into both the minor and major grooves of DNA (microgonotropens) to block the formation protein-DNA complexes (DNA-transcription factor.)

Our computational chemistry work is based on known high resolution x-ray coordinates of enzyme and enzyme complexes. These are studied by molecular dynamic simulations and quantum chemical calculations. We determine the structures of ground state reactive enzyme·conformers and enzyme·transition states and the energies separating these species. Examples of questions we ask are: is Pauling’s precept correct that enzymes owe their catalytic prowess to the tighter binding of the transition state as compared to ground state & the means by which enzymes fashion ground state conformations.