Theoretical Study of the Tautomeric/Conformational Equilibrium of Aspartic Acid Zwitterions in Aqueous Solution

2000 ◽  
Vol 104 (29) ◽  
pp. 6834-6843 ◽  
Author(s):  
Peter I. Nagy ◽  
Béla Noszál
Keyword(s):  
Aqueous Solution ◽  
Aspartic Acid ◽  
Conformational Equilibrium ◽  
Theoretical Study

Conformational equilibrium of chorismate. A QM/MM theoretical study combining statistical simulations and geometry optimisations in gas phase and in aqueous solution

2003 ◽  
Vol 632 (1-3) ◽  
pp. 197-206 ◽  
Author(s):  
Sergio Martı́ ◽  
Juan Andrés ◽  
Vicent Moliner ◽  
Estanislao Silla ◽  
Iñaki Tuñón ◽  
...  
Keyword(s):  
Aqueous Solution ◽  
Gas Phase ◽  
Conformational Equilibrium ◽  
Theoretical Study

scholarly journals Experimental and theoretical study of Aspartic acid

2019 ◽  
Keyword(s):  
Aspartic Acid ◽  
Single Molecule ◽  
Dft Calculation ◽  
Theoretical Study ◽  
Quantum Mechanical ◽  
Experimental Ir ◽  
Vibrational Bands ◽  
Computational Research ◽  
Ir And Raman ◽  
Dielectric Environment

The aim of this research is to detect zwittterionic structure of the aspartic acid and confirm the experimental spectra with quantum chemical calculations. The experimental IR and Raman spectra of aspartic acid powder show no vibrational bands of OH and NH stretching in expected spectral region. We assume that zwitterionic structure of aspartic acid is responsible for lowering the frequencies of these vibrations. An extensive experimental and computational research supports this assumption. Our DFT calculation strongly suggests the need for the dielectric environment in order to stabilize the zwitterionic structure of a single molecule. The network of intermolecular hydrogen bonding between aspartic acid molecules provides this dielectric environment. The DFT quantum mechanical calculations corroborate this assumption by optimizing a four-member group of molecules, which also gives an explanation of broad IR spectrum lines.

Why is glycine a zwitterion in aqueous solution? A theoretical study of solvent stabilising factors

1996 ◽  
Vol 260 (1-2) ◽  
pp. 21-26 ◽  
Author(s):  
F.R. Tortonda ◽  
J.L. Pascual-Ahuir ◽  
E. Silla ◽  
I. Tuñón
Keyword(s):  
Aqueous Solution ◽  
Theoretical Study

scholarly journals Mechanism and theory of d-glucopyranose homogeneous acid catalysis in the aqueous solution phase

2019 ◽  
Vol 21 (32) ◽  
pp. 17993-18011 ◽  
Author(s):  
Manik Kumer Ghosh ◽  
Mícheál Séamus Howard ◽  
Karla Dussan ◽  
Stephen Dooley
Keyword(s):  
Aqueous Solution ◽  
Acid Hydrolysis ◽  
Acid Catalysis ◽  
Theoretical Study ◽  
Solution Phase ◽  
Homogeneous Acid ◽  
Hydrolysis Of

Theoretical study of the mechanism of acid hydrolysis of β-d-glucopyranose in the aqueous solution.

scholarly journals Adsorption of Aspartic Acid on Ni{100}: A Combined Experimental and Theoretical Study

Langmuir ◽  
2020 ◽  
Vol 36 (32) ◽  
pp. 9399-9411
Author(s):  
Wilson Quevedo ◽  
Jorge Ontaneda ◽  
Alexander Large ◽  
Jake M. Seymour ◽  
Roger A. Bennett ◽  
...  
Keyword(s):  
Aspartic Acid ◽  
Theoretical Study
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