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Organic Chemistry, Physical Chemistry, Molecular Biophysics, and Nanotechnology and Materials Chemistry
We do molecular orbital and density functional theory calculations on problems of chemical and biochemical interest.
Our recent work has focused on the importance of H-hydrogen bonding and cooperativity in determining the structures of natural (biological) materials such as peptides and unnatural materials such as self assembling nanomaterials. We have also used studies of molecular crystals for comparison. We have shown that H-bond cooperativity can play a determinant role in the energetic preferences for one peptide secondary structure (such as alpha-helix) over another (such as beta-sheet or collagen-like triple helix).
We have also calculated the vibrational frequencies and trans-Hydrogen-bond 13C-15N J-couplings for peptides.
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JOURNAL OF PHYSICAL CHEMISTRY Bno. 12 (2014): 3326-3334
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