Document Detail

The conformations of amino acids on a gold(111) surface.
MedLine Citation:
PMID:  20301176     Owner:  NLM     Status:  MEDLINE    
The interactions of amino acids with inorganic surfaces are of interest for biologists and biotechnologists alike. However, the structural determinants of peptide-surface interactions have remained elusive, but are important for a structural understanding of the interactions of biomolecules with gold surfaces. Molecular dynamics simulations are a tool to analyze structures of amino acids on surfaces. However, such an approach is challenging due to lacking parameterization for many surfaces and the polarizability of metal surfaces. Herein, we report DFT calculations of amino acid fragments in vacuo and molecular dynamics simulations of the interaction of all amino acids with a gold(111) surface in explicit solvent, using the recently introduced polarizable gold force field GolP. We describe preferred orientations of the amino acids on the metal surface. We find that all amino acids preferably interact with the gold surface at least partially with their backbone, underlining an unfolding propensity of gold surfaces.
Martin Hoefling; Francesco Iori; Stefano Corni; Kay-Eberhard Gottschalk
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Publication Detail:
Type:  Journal Article; Research Support, Non-U.S. Gov't    
Journal Detail:
Title:  Chemphyschem : a European journal of chemical physics and physical chemistry     Volume:  11     ISSN:  1439-7641     ISO Abbreviation:  Chemphyschem     Publication Date:  2010 Jun 
Date Detail:
Created Date:  2010-06-07     Completed Date:  2010-09-10     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  100954211     Medline TA:  Chemphyschem     Country:  Germany    
Other Details:
Languages:  eng     Pagination:  1763-7     Citation Subset:  IM    
Applied Physics, Biophysics and Molecular Materials, Ludwig-Maximilians Universität, Amalienstr. 54, 80799 Munich, Germany.
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MeSH Terms
Amino Acids / chemistry*
Gold / chemistry*
Molecular Dynamics Simulation
Surface Properties
Reg. No./Substance:
0/Amino Acids; 7440-57-5/Gold

From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine

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