Estimation of the racemization rate constants for α-amino acids using Density Functional Theory

2017 ◽  
Vol 1104 ◽  
pp. 43-46 ◽  
Author(s):  
Yue Zeng ◽  
Baoman Zhang ◽  
Meiya Wang
Keyword(s):  
Amino Acids ◽  
Density Functional Theory ◽  
Rate Constants ◽  
Density Functional ◽  
Functional Theory

scholarly journals Predicting Core Level Photoelectron Spectra of Amino Acids Using Density Functional Theory

2020 ◽  
Vol 11 (6) ◽  
pp. 2256-2262
Author(s):  
Jo M. Pi ◽  
Martina Stella ◽  
Nathalie K. Fernando ◽  
Aaron Y. Lam ◽  
Anna Regoutz ◽  
...  
Keyword(s):  
Amino Acids ◽  
Density Functional Theory ◽  
Density Functional ◽  
Core Level ◽  
Photoelectron Spectra ◽  
Functional Theory

Adsorption characteristics of amino acids on graphene and germanene using dispersion-corrected density functional theory

2021 ◽  
Vol 127 ◽  
pp. 114498
Author(s):  
Azadeh Ayatollahi ◽  
Mahmood Rezaee Roknabadi ◽  
Mohammad Behdani ◽  
Nasser Shahtahmassebi ◽  
Biplab Sanyal
Keyword(s):  
Amino Acids ◽  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Adsorption Characteristics

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 Density functional theory-based investigation of HCN and NH3 formation mechanisms during phenylalanine pyrolysis

RSC Advances ◽  
2020 ◽  
Vol 10 (47) ◽  
pp. 28431-28436
Author(s):  
Baizhong Sun ◽  
Chuanqun Liu ◽  
Deyong Che ◽  
Hongpeng Liu ◽  
Shuai Guo
Keyword(s):  
Amino Acids ◽  
Density Functional Theory ◽  
Density Functional ◽  
Nitrogen Transfer ◽  
Formation Mechanisms ◽  
Functional Theory ◽  
Nh3 Formation

As sludge pyrolysis produces large amounts of toxic NH3 and HCN, many works have studied nitrogen transfer during this process, commonly employing amino acids as models of sludge protein.

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