Shmilovits-Ofir, Michaela; Miller, Yifat; Gerber, R Benny (2011). Conformational transitions of glycine induced by vibrational excitation of the O-H stretch. Physical Chemistry Chemical Physics, 13(19), pp. 8715-22. Cambridge: Royal Society of Chemistry 10.1039/c0cp01385d
Full text not available from this repository. (Request a copy)Vibrational energy flow and conformational transitions following excitation of the OH stretching mode of the most stable conformer of glycine are studied by classical trajectories. "On the fly" simulations with the PM3 semiempirical electronic structure method for the potential surface are used. Initial conditions are selected to correspond to the v = 1 excitation of the OH stretch. The main findings are: (1) An an equilibrium-like ratio is established between the populations of the 3 lowest-lying conformers after about 10 picoseconds. (2) There is a high probability throughout the 150 ps of the simulations for finding the molecule in geometries far from the equilibrium structures of the lowest-energy conformers. (3) Energy from the initial excited OH (v = 1) stretch flows preferentially to 5 other vibrational modes, including the bending motion of the H atom. (4) RRK theory yields conformational transition rates that deviate substantially from the classical trajectory results. Possible implication of these results for vibrational energy flow and conformational transitions in small biological molecules are discussed.
Item Type: |
Journal Article (Original Article) |
|---|---|
Division/Institute: |
04 Faculty of Medicine > Department of Dermatology, Urology, Rheumatology, Nephrology, Osteoporosis (DURN) > Clinic of Rheumatology, Clinical Immunology and Allergology |
UniBE Contributor: |
Gerber, Rebecca |
ISSN: |
1463-9076 |
Publisher: |
Royal Society of Chemistry |
Language: |
English |
Submitter: |
Factscience Import |
Date Deposited: |
04 Oct 2013 14:10 |
Last Modified: |
05 Dec 2022 14:01 |
Publisher DOI: |
10.1039/c0cp01385d |
PubMed ID: |
20922237 |
Web of Science ID: |
000289955000013 |
URI: |
https://boris.unibe.ch/id/eprint/1655 (FactScience: 203493) |
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