Our research program is focused on physical and chemical processes in complex systems. We both develop new methods to study such systems and apply the methods to problems of real interest to scientists and society.
The focus at present is:
• understanding how chemical reactions in enzymes work, with the eventual goal being able to use these principles to build new artificial bio-inspired catalysts,
• understanding how mutations in cardiac proteins cause disease and how we may treat such problems,
• and understanding bio-inspired surfactants and the micelles they form as "green" detergents and environmental remediation media.
The methods we use involve large scale computation coupled with sophisticated mathematical methods such as rare event simulation, reaction coordinate identification, and unbiased free energy computation along a reactive event. The example below shows how an enzyme, alcohol dehydrogenase, almost causes a free energy barrier to disappear during reaction via a compression of a donor alcohol molecule and an acceptor cofactor NAD+.
Positions are often available in the group for creative postdoctoral fellows and enthusiastic new graduate students. I invite you to visit our web page below for more information on research, current group members, and our complete list of publications.
Please see my Research Group Webpage for a complete list.
M.W. Dzierlenga, D. Antoniou, and S.D. Schwartz
Another Look at the Mechanisms of Hydride Transfer Enzymes with Quantum and Classical Transition Path Sampling , JPC Lett, 6 1177-1181 (2015)
I. Zoi, D. Antoniou, V.L. Schramm, and S.D. Schwartz
Enzyme homologues have distinct reaction paths through their transition states, J. Chem Phys. B, 119 3662-3668 (2015)
E.P. Manning, J.C. Tardiff, and S.D. Schwartz
Molecular effects of Familial hypertrophic cardiomyopathy related mutations in the TNT1 domain of cTnT, J. Mol. Bio., 421 54-66 (2012)
D. Antoniou and S.D. Schwartz
Protein Dynamics and Enzymatic Chemical Barrier Passage, Feature Article JPC B115, 15147–15158 (2011)
S.D. Schwartz and V.L. Schramm
Enzymatic catalysis and the nature of transition state barrier crossing, Nature Chemical Biology, 5, 551-558 (2009)