Exploring conformational preferences of flexible biomolecules utilizing the instrument for cold ion spectroscopy and force field methods
Abstract
Two complementary techniques have been applied to the study of biologically-relevant flexible molecules in an effort to reveal their conformational preferences. The first of these, a cryogenically-cooled ion trap instrument, has been constructed and ultraviolet photodissociation spectroscopy of cold ions has been demonstrated. In addition, LabView software design and new cold trap designs are discussed. The second technique uses molecular mechanics force fields and a suite of programs developed by the group of Prof. David Wales to visualize the location and relative energies of minima and transition states on a potential energy surface. This technique has been applied to a class of flexible biomolecules, γ-peptides, which have been studied experimentally as well. Comparisons can therefore be drawn between experiment, DFT and molecular mechanics force fields.
Degree
Ph.D.
Advisors
Zwier, Purdue University.
Subject Area
Analytical chemistry
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