| Zwitterion L-cysteine adsorbed on the Au(20) cluster: enhancement of infrared active normal modes. | |
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MedLine Citation:
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PMID: 23344246 Owner: NLM Status: Publisher |
Abstract/OtherAbstract:
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The study reported herein addressed the structure, adsorption energy and normal modes of zwitterion L-cysteine (Z-cys) adsorbed on the Au(20) cluster by using density functional theory (DFT). It was found that four Z-cys are bound to the Au(20) apexes preferentially through S atoms. Regarding normal modes, after adsorption of four Z-cys molecules, a more intense infrared (IR) peak is maintained around 1,631.4 cm(-1) corresponding with a C=O stretching mode, but its intensity is enhanced approximately six times. The enhancement in the intensity of modes between 0 to 300 cm(-1) is around 4.5 to 5.0 times for normal modes that involve O-C=O and C-S bending modes. Other two normal modes in the range from 300 to 3,500 cm(-1) show enhancements of 6.0 and 7.4 times. In general, four peaks show major intensities and they are related with normal modes of carboxyl and NH(3) groups of Z-cys. |
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Authors:
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Alfredo Tlahuice-Flores |
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Publication Detail:
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Type: JOURNAL ARTICLE Date: 2013-1-24 |
Journal Detail:
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Title: Journal of molecular modeling Volume: - ISSN: 0948-5023 ISO Abbreviation: J Mol Model Publication Date: 2013 Jan |
Date Detail:
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Created Date: 2013-1-24 Completed Date: - Revised Date: - |
Medline Journal Info:
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Nlm Unique ID: 9806569 Medline TA: J Mol Model Country: - |
Other Details:
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Languages: ENG Pagination: - Citation Subset: - |
Affiliation:
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Department of Physics and Astronomy, University of Texas at San Antonio, One UTSA Circle, San Antonio, TX, 78249, USA, tlahuicef@gmail.com. |
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From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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