Radical-Cationic Gaseous Amino Acids:  A Theoretical Study

2007 ◽  
Vol 111 (32) ◽  
pp. 7906-7914 ◽  
Author(s):  
Kailee N. Sutherland ◽  
Philippe C. Mineau ◽  
Galina Orlova
Keyword(s):  
Amino Acids ◽  
Theoretical Study

Binding properties of cucurbit[7]uril to neutral and protonated amino acids: A theoretical study

2020 ◽  
Author(s):  
Fenfen Ma ◽  
Xiaoyan Zheng ◽  
Jing Xie ◽  
Zesheng Li
Keyword(s):  
Amino Acids ◽  
Theoretical Study ◽  
Binding Properties

Theoretical study of host–guest interactions in complexes of cucurbit[7]uril with protonated amino acids

2016 ◽  
Vol 28 (9-10) ◽  
pp. 857-863 ◽  
Author(s):  
Irina V. Mirzaeva ◽  
Ekaterina A. Kovalenko ◽  
Vladimir P. Fedin
Keyword(s):  
Amino Acids ◽  
Theoretical Study

AMELIORATING THE FORMATION OF FULLERENE COMPLEXES WITH AMINO ACIDS: A THEORETICAL STUDY

2011 ◽  
Vol 25 (32) ◽  
pp. 4667-4678 ◽  
Author(s):  
ABRAHAM F. JALBOUT
Keyword(s):  
Amino Acids ◽  
Theoretical Study ◽  
Biological Systems ◽  
Band Gaps ◽  
Dissociation Energies ◽  
Fullerene Complexes ◽  
Homo Lumo

The present study is geared towards investigating methods to increase the tendency of fullerene structures to aggregate with biological systems. To accomplish this task, the encapsulation of metals inside a fullerene structure was performed. The calculations performed demonstrate that the Ca @ C 60 structure leads to stronger interactions with amino acids at the DFT-BLYP/DND level of theory. Correlations of the dissociation energies, HOMO/LUMO band gaps and hardness are discussed.

Experimental and Theoretical Study of the First Vanadocene(IV) Complexes of α-Amino Acids Prepared from Vanadocene Dichloride

2004 ◽  
Vol 69 (4) ◽  
pp. 811-821 ◽  
Author(s):  
Jaromír Vinklárek ◽  
Hana Paláčková ◽  
Jan Honzíček
Keyword(s):  
Amino Acids ◽  
Density Functional Theory ◽  
Density Functional ◽  
Theoretical Study ◽  
Model Systems ◽  
Amino Groups ◽  
Aqueous Methanol ◽  
Functional Theory ◽  
Elemental Analyses ◽  
Vanadocene Dichloride

The first bioinorganic vanadocene(IV) complexes of α-amino acids ([Cp2V(aa)]Cl, Cp = η5-C5H5, aa = glycine, L-alanine, L-valine) were prepared by reaction of vanadocene dichloride ([Cp2VCl2]) and α-amino acids in aqueous methanol. Analogous cationic complexes with PF6- counterions were obtained by metathetical reactions of the chloride precursors with KPF6. These compounds are of great interest as model systems for the vanadocene moiety binding to proteins. All complexes have been characterized by elemental analyses and IR, Raman and EPR spectroscopies. On the basis of EPR spectra, a chelate in all the studied complexes was proposed, formed by the carboxylato and amino groups. This structure has also been confirmed by density functional theory (DFT) calculations.

scholarly journals Enantioselective synthesis of beta-Amino acids. 12. experimental and theoretical study of the diastereoselectivity of alkylation of the dianion of N',N'-Bis(alpha-phenylethyl)-N -carbobenzyloxypropionamide

2001 ◽  
Vol 12 (5) ◽  
pp. 652-660 ◽  
Author(s):  
Víctor Manuel Gutiérrez-García ◽  
Gloria Reyes-Rangel ◽  
Omar Muñoz-Muñiz ◽  
Eusebio Juaristi
Keyword(s):  
Amino Acids ◽  
Theoretical Study ◽  
Enantioselective Synthesis

Theoretical study of inhibition efficiencies of some amino acids on corrosion of carbon steel in acidic media: green corrosion inhibitors

Amino Acids ◽  
2015 ◽  
Vol 48 (1) ◽  
pp. 291-306 ◽  
Author(s):  
Maryam Dehdab ◽  
Mehdi Shahraki ◽  
Sayyed Mostafa Habibi-Khorassani
Keyword(s):  
Amino Acids ◽  
Carbon Steel ◽  
Corrosion Inhibitors ◽  
Theoretical Study ◽  
Acidic Media ◽  
Green Corrosion Inhibitors

Activities of α-COOH vs γ-COOH inN-Phosphoryl Amino Acids: A Theoretical Study

2002 ◽  
Vol 106 (47) ◽  
pp. 11565-11569 ◽  
Author(s):  
Zhong-Zhou Chen ◽  
Yan-Mei Li ◽  
Jing Ma ◽  
Bo Tan ◽  
Satoshi Inagaki ◽  
...  
Keyword(s):  
Amino Acids ◽  
Theoretical Study

δ-Peptides and δ-Amino Acids as Tools for Peptide Structure DesignA Theoretical Study

2004 ◽  
Vol 69 (19) ◽  
pp. 6214-6220 ◽  
Author(s):  
Carsten Baldauf ◽  
Robert Günther ◽  
Hans-Jörg Hofmann
Keyword(s):  
Amino Acids ◽  
Theoretical Study ◽  
Peptide Structure

Enantioselective permeations of amino acids through l-proline-modified gold nanochannel membrane: an experimental and theoretical study

Amino Acids ◽  
2018 ◽  
Vol 50 (11) ◽  
pp. 1549-1556 ◽  
Author(s):  
Lu Huang ◽  
Yanxia Li ◽  
Qi Lin ◽  
Benyong Lou ◽  
Yiting Chen
Keyword(s):  
Amino Acids ◽  
Theoretical Study

A theoretical study on the inhibition efficiencies of some amino acids as corrosion inhibitors of nickel

2010 ◽  
Vol 52 (10) ◽  
pp. 3435-3443 ◽  
Author(s):  
Gökhan Gece ◽  
Semra Bilgiç
Keyword(s):  
Amino Acids ◽  
Corrosion Inhibitors ◽  
Theoretical Study
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