个人简介

2011-present Associate Professor, University of Notre Dame 2005-2011 Assistant Professor, University of Notre Dame 2002-2005 Postdoctoral Research Associate, University of Wisconsin 2001 Ph.D. in Chemistry, Yale University 1997 Sc.B. in Chemistry, Brown University Award: 2012 Rev. Edmund P. Joyce, C.S.C. Award for Excellence in Undergraduate Teaching 2011 Kavli Fellow, National Academies of Science and Alexander von Humboldt Foundation 2009 Sloan Research Fellowship 2009 NSF CAREER Award 2005 Camille and Henry Dreyfus New Faculty Award 2003-2005 Ruth L. Kirchstein National Research Service Award 1997-2000 NSF Graduate Research Fellowship

研究领域

Biochemistry

Dynamics of water at DNA interfaces: The objective of this project is to characterize water dynamics at DNA interfaces. While it is well established that hydration is essential to the stability and function of biomolecules, its role as an active player in important biological processes, such as allosteric regulation, folding, reaction mechanisms, and molecular recognition, is not fully understood. We are investigating the solvation response in DNA of Hoechst 33258, a minor-groove binder, and Coumarin 102 a guanine-cytosine base-pair analogue. Decompositions of the computed solvation response into contributions from water, DNA, and ions will greatly aid in the interpretation of time-dependent fluorescence measurements for these systems. Infrared probes of biomolecular structure and dynamics: We are developing robust computational protocols for the simulation of infrared spectra of site-specific carbon-deuterium (C-D) and nitrile (C≡N) probes in biological contexts. The objective of these studies is to connect the information contained in the experimentally measured infrared absorption spectra to local conformational structure and flexibility. We are also ultimately interested in developing methods to calculate chemical-exchange two-dimensional infrared spectra to aid in the interpretation of novel experiments that employ C≡N labels as probes of hydrogen-bond dynamics. Such probes could be used to measure local hydration dynamics at biomolecular interfaces. Solvation dynmaics in ionic liquids: Ionic liquids have attracted tremendous attention because of their attractive properties as environmentally friendly alternatives to volatile organic solvents. Despite tremendous experimental and theoretical effort, solvation dynamics in ionic liquids is not nearly as well understood as in traditional polar solvents. By applying the methodologies developed to study solvation dynamics in complex biological environments, we are elucidating motions present in ionic liquids and how they influence preferential solvation and reactivity. Nonadiabatic transition path sampling: We are developing a new theoretical and computational framework for the study of charge transfer reactions in the condensed-phase. This new method, nonadiabatic transition path sampling (NAPS), combines features of transition path sampling (TPS) and the molecular dynamics with quantum transitions (MDQT) surface-hopping algorithm. By combining TPS with MDQT, chemical reactions involving multiple electronic states that are dominated by rare but important events can be studied within the powerful TPS framework. By focusing specifically on reactive trajectories, TPS can infer detailed reaction mechanisms for processes whose timescales are outside of the range of direct simulation.

近期论文

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Duan, F.; Duitama, J.; Al Sessi, S.; Ayres, C.M.; Corcelli, S.A.; Pawashe, A.P.; Blanchard, T.; McMahon, D.; Sidney, J.; Sette, A.; Baker, B.M.; Mandoiu, I.I.; Srivastava, P.K. "Genomic and bioinformatic profiling of mutational neoepitopes reveals new rules to predict anticancer immunogenicity." J. Exp. Med. 2014, 211 (11), 2231-2248. Terranova, Z.L.; Corcelli, S.A. "Molecular Dynamics Investigation of the Vibrational Spectroscopy of Isolated Water in an Ionic Liquid." J. Phys. Chem. B 2014, 118 (28), 8264-8272. Wasio, N.A.; Quardokus, R.C.; Forrest, R.P.; Lent, C.S.; Corcelli, S.A.; Christie, J.A.; Henderson, K.W.; Kandel, S.A. "Self-assembly of hydrogen-bonded two-dimensional quasicrystals." Nature 2014, 507 (7490), 86. Adhikary, R.; Zimmermann J.; Liu, J.; Forrest, R.P.; Janicki, T.D.; Dawson, P.E., Corcelli, S.A.; Romesberg, F.E. "Evidence of an Unusual N-H center dot center dot center dot N Hydrogen Bond in Proteins." J. Am. Chem. Soc. 2014, 136 (39), 13474-13477. Quardokus, R.C.; Wasio, N.A.; Christie, J.A.; Henderson, K.W.; Forrest, R.P.; Lent, C.S.; Corcelli, S.A.; Kandel, S.A. "Hydrogen-bonded clusters of ferrocenecarboxylic acid on Au (111)." Chem. Commun. 2014, 50 (71), 10229-10232. Terranova, Z.L.; Corcelli, S.A. "On the Mechanism of Solvation Dynamics in Imidazolium-Based Ionic Liquids." J. Phys. Chem. B 2013, 117 (49), 15659-15666.