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An ab initio exploratory study of side chain conformations for selected backbone conformations of N-acetyl-L-glutamine-N-methylamide
(Elsevier Science, 2001-07)
The backbone potential energy surface (PES) (Ramachandran map) of N-acetyl-L-glutamine-N-methylamide has been studied at a,a side-chain orientation. Side-chain PESs at selected backbone conformations (γL and βL) were also ...
Peptide model XXVIII: An exploratory ab initio and density functional study on the side-chain-backbone interaction in N-acetyl-L-cysteine-N-methylamide and N-formyl-L-cysteinamide in their γL-backbone conformations
(National Research Council Canada-NRC Research Press, 2002-07-01)
A conformational and electronic study on the energetically preferred conformations (γL) of N- and C-protected L-cysteine (P-CONH-CH(CH2SH)-CONH-Q, where P and Q may be H or Me) was carried out. After restraining the backbone ...
Peptide models XXV. Side-chain conformational potential energy surface, E = E(χ1, χ2) of N-formyl-L-aspartic acidamide and its conjugate base N- formyl-L-aspartatamide in their γ(L) backbone conformations
(Elsevier Science, 2000-02)
Ab initio molecular computations were carried out on the γ(L) backbone conformation of N-formyl-L-aspartic acidamide and its conjugate base N- formyl-L-aspartatamide at the HF/3-21G level of theory. All side-chain conformations ...
The lack of intramolecular hydrogen bonding and the side chain effect in alanine conformers
(Elsevier Science BvAmsterdamHolanda, 2012)
Semiempirical SCF-MO calculations on the tautomeric equilibrium of histamine in gas phase and in aqueous solution
(Sociedad Chilena de Química, 1998)
The potential energy surface of hstamine monocation is calculated by MNDO types methodologies and by the Reaction Field model at CNDO/2 level, in order to rationalize the experimental findings about the relative abundance ...
Structure of isolated tyrosyl-glycyl-glycine tripeptide. A comparative conformational study with peptides containing an aromatic ring
(Versita, 2010-06)
The potential energy surface (PES) of tyrosyl-glycyl-glycine (YGG) tripeptide in solution was explored using EDMC (Electrostatically Driven Monte Carlo) and in the gas-phase by means of ab initio quantum chemical calculations. ...
Configurational assignments of diastereomeric γ-lactones using vicinal H-H NMR coupling constants and molecular modelling
(American Chemical Society, 2000-08)
The conformational features of four diastereomers of the γ-lactone 2-ethyl-4-methyl-5-oxotetrahydrofuran-3-carboxylic acid were investigated by calculations which included molecular mechanics (MM3), semiempirical (AM1) and ...
H-1 NMR and theoretical studies on the conformational equilibrium of tryptophan methyl ester
(Elsevier Science BvAmsterdamHolanda, 2013)
Avaliação da termoestabilidade, atividade e resistência a ambientes ácidos de uma enzima de interesse biotecnológico via dinâmica molecular
(BrasilUFRNPROGRAMA DE PÓS-GRADUAÇÃO EM QUÍMICA, 2018-08-31)
The lignocellulosic ethanol production by enzymatic route has gained space among
the industrial processes in order to replace the traditional acid treatment. Xylanases
(E.C. 3.2.1.8) constitute a class of enzymes present ...
Biorefinaria de pinhão-manso (Jatropha curcas L.): armazenamento, extração de óleo e produção sustentável de biodiesel com etanolJatropha (Jatropha curcas L.) biorefinery: storage, oil extraction, and sustainable production of biodiesel with ethanol
(Universidade Federal de ViçosaBRConstruções rurais e ambiência; Energia na agricultura; Mecanização agrícola; Processamento de produDoutorado em Engenharia AgrícolaUFV, 2015)