Importance of the single amino acid potential in water for secondary and tertiary structures of proteins
Article Abstract:
The reliable single amino acid potential (SAAP) functions are obtained for glycine and alanine in water and ether by applying the self-consistent isodensity polarizable continuum model (SPIPCM) method. The results have shown that the intrinsic conformational preferences of the individual amino acids in water are of significant importance not only for describing conformations of a polypeptide chain in the random coil but also for understanding the folding to the secondary and tertiary structures.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
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Structure and bonding of the multifunctional amino acid L-DOPA on Au(110)
Article Abstract:
The interface between 3-(3,4-dihydroxyphenyl)-L-alanine (L-DOPA) and a single-crystalline Au(110) model surface is investigated in order to understand the fundamentals about the surface bonding of this amino acid and its role in mussel adhesion. The results have shown that the aromatic ring system of L-DOPA functions as a surface anchor and also that the catechol ring supports adhesion of mussel proteins through two independent functions.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
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Density functional theory methods as powerful tools to elucidate amino acid oxidation mechanisms: A case study on methionine model peptide
Article Abstract:
One-electron oxidation of a methionine model peptide (N-acetylmethionine amide) is examined by using density function theory calculations in order to elucidate amino acid oxidation mechanism. The results have revealed the contribution of protonated species to the peptide oxidation, suggesting that DFT methodology has great potential in examining amino acid oxidation mechanism.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2007
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