"Computational Chemistry for Molecular Design at Frederick National Laboratory for Cancer Research"

Dr. Joseph Ivanic

National Institutes of Health (NIH), Advanced Biomedical Computing Center

Host: Dr. Mark Gordon

Abstract: Computational chemistry is a vital tool in the development of diagnostic and therapeutic agents for cancer and other diseases. Quantum chemistry in particular has been instrumental in the design and enhancement of red-shifted fluorophores & bioluminescent agents, including for multicolor in vivo imaging, and near-infrared light-activated drug release systems. Additionally, quantum chemistry has been used to rationalize diverse reaction rates of warheads targeting cysteine residues (covalent binding), sequence dependence upon DNA mutations leading to lung cancer, identification of chemically modified cytidines in RNA, and nitric oxide release rates of amine-based diazeniumdiolates. An overview of these projects with case studies will be presented.

Bio: Joe is a computational chemist at the Advanced Biomedical Computational Science (ABCS) directorate within the Frederick National Laboratory for Cancer Research (FNLCR), the only U.S. National Laboratory dedicated to biomedical research and sponsored by the National Institutes of Health (NIH)/National Cancer Institute (NCI). He earned his Ph.D. from The University of Melbourne, studying under Colin Marsden and informally with Richard Harcourt. In 1995, he moved to Ames, Iowa, where he worked as a postdoctoral researcher and later as a research associate with Klaus Ruedenberg at Iowa State University. During his time there, he made significant contributions in the development of novel quantum chemistry methods and atoms-in-molecules (AIM) analysis methods within the GAMESS quantum chemistry software suite. In 2001 Joe joined ABCS/FNLCR, then worked for a DoD research laboratory from 2006-2009, and subsequently returned to the ABCS/FNLCR. Joe has continued to research and develop quantum chemistry methods as well as apply computational chemistry to biomedical research leading to the development of novel diagnostic and therapeutic agents.