David A. Case, Distinguished Professor in the Rutgers University Department of Chemistry and Chemical Biology, has been selected to receive the American Chemical Society’s (ACS) 2015 Award for Computers in Chemical and Pharmaceutical Research. Case will receive the national honor at a special symposium held to recognize his contributions to science at the ACS national meeting in Denver on March 24, 2015.
A Princeton resident, Case is a theoretical and computational chemist with particular interest in molecular dynamics simulations of proteins and nucleic acids; electronic structure calculations of transition-metal complexes that model active sites in metalloenzymes; development and application of methods for nuclear magnetic resonance (NMR) structure determination; ligand-protein and ligand-nucleic acid docking; and computational drug design.
“David Case’s pioneering contributions to the science and methodology of biomolecular simulations have guided modern pharmaceutical chemistry research,” said Rutgers Chemistry Department Chair and Professor John Brennan. “David is among the world leaders in the fundamental theory and computational simulations of biomolecular NMR, electrostatic interactions in proteins and nucleic acids, and electronic structure aspects of metalloenzymes. He is widely recognized by thousands of professionals in the pharmaceutical chemistry and computational chemistry communities for his groundbreaking work throughout his career.”
Case is co-developer and currently the lead scientist behind the powerful Amber suite of biomolecular simulation codes used in more than 1,000 labs internationally to carry out molecular dynamics analysis of proteins, carbohydrates and nucleic acids. He has created significant improvements to the Amber software including force fields, solvation effects, and sampling strategies, which have greatly accelerated the speed of discovery and increased the value of simulations for pharmaceutical research. Simulations using Amber enable analysis of many aspects of the structure and dynamics of biomolecules.
Case’s current research projects include: the energetics of binding drug candidates to enzymes; mechanical properties of nucleic acids; conformational preferences of polysaccharides; and the determination of solution structures by NMR. He also is active in the development of new energy functions, such as force fields, and simulation methods to help make these calculations more predictive.
A member of the editorial board of Biopolymers since 1990, Case has served in similar capacities for numerous research journals. Case’s publication record, which includes nearly 300 scientific papers and publications, has one of the highest citation records of any chemist nationally, and illustrates the many collaborators who have sought his expertise across diverse fields of chemistry.
Case earned a Ph.D. in Chemical Physics and an A.M. in Physics at Harvard University and a B.S. in Chemistry at Michigan State University. He is a Fellow of the Royal Society of Chemistry.
Case’s research takes place at the Rutgers Center for Integrative Proteomics Research, a relatively new facility located on the Busch Campus, dedicated to fostering interdisciplinary structure-function studies of complex biomolecular phenomena. The Center houses state-of-the-art instrumentation for protein NMR spectroscopy, mass spectrometry, and protein/nucleic acid physical chemistry, and hardware for high performance computing.
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