6th MERCURY CONFERENCE IN
COMPUTATIONAL CHEMISTRY
KEYNOTE SPEAKERS
George C. Schatz, Northwestern University,
“Theory in Nanoscience”
Anne B. McCoy, The Ohio State University,
“Puzzling Protons: signatures of large amplitude motions in protonated and hydrogen-bonded systems.”
Elfriede Kraka, University of the Pacific,
“The importance of computational chemistry in drug design – a CADD approach to non-toxic enediyne antitumor drugs.”
Ed Sherer, Center for Molecular Design,
“Molecular Modeling of Nucleic Acids: From Monomers to the Ribosome”
Abstract:
Theoretical studies of nucleic acids aid in the understanding of interactions at the molecular level and beyond. Studies will be presented which address the strength of intermolecular interaction energies of nucleic acid monomers from canonical pairs to non-standard residues. Investigation of small nucleic acid systems has been performed using quantum mechanics and density functional theory. Molecular dynamics studies were performed to investigate the structure and dynamics of several helical segments of DNA. Principal component analysis served as a useful tool to explain the global motions of the helices. Finally, computational studies as they apply to drug discovery and the search for new antibiotics targeting the ribosome are discussed.
Joe Francisco, Purdue University,
“New Atmospheric Chemical Insights from Computational Chemistry”
Nigel Richards, University of Florida,
“The Enzymology of Oxalate Metabolism – New Therapies for Kidney Stone Treatments”