Introduction
This group, under
the direction of Prof. Tim Keiderling, at the
University of Illinois at Chicago typically consists of about 6 graduate
students and/or postdoctoral or guest researchers. Our main research
efforts are directed at solving problems of molecular structure using
spectroscopic techniques.The emphasis until the present has been on
applications of optical (vibrational and electronic) spectroscopy and
encompass both measurement and theoretical analysis of spectra for small
and medium sided molecules and empirical correlation of spectra and
structure for biologically important molecules, especially biopolymers.
While our experimental work encompasses a wide range of conventional
techniques such as FTIR, Raman, fluorescence, electronic absorption and
circular dichroism (ECD) and MCD spectroscopies, we are noted for
development of vibrational CD (VCD) and magnetic VCD (molecular Zeeman effect) and use
of Raman optical activity (ROA) techniques Two fundamental
questions being addressed by the group are the role of vibronic coupling
of
ground and excited states as evidenced in the theoretical analysis of
both natural and magnetic VCD data and the extent of the
information content of optical spectra for determination of secondary
structure characteristics of proteins. The
group has done a number of empirical studies applying VCD and ECD, in
particular, to model oligopeptide conformations as well as to structural
transitions in nucleic acids and
folding trans formations in proteins under various perturbations.
The biophysical studies have become the dominant aspect of our research
effort in recent years.
Recent projects have included (see
chronological publication list):
VCD and ROA studies of small conformationally constrained molecules
complemented by comparative theoretical tests; MVCD studies of high
symmetry molecules in solution; rotationally resolved MVCD experiments o n
very small molecules to determine fundamental molecular constants; and
CD,VCD, FTIR and Raman studies of biologically relevant compounds,
particularly for determination of protein structure. The latter project
involves development of statistical analyses of protein spectral data
including neural network applications. Our theoretical work encompasses
ab initio calculation of quantum mechanical force fields, spectral
intensities and simulation of VCD spectra.
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