Electronic Structure, NMR, Spin–Spin Coupling, and Noncovalent Interactions in Aromatic Amino Acid Based Ionic Liquids

2016 ◽  
Vol 120 (28) ◽  
pp. 5665-5684 ◽  
Author(s):  
Soniya S. Rao ◽  
Shridhar P. Gejji
Keyword(s):  
Electronic Structure ◽  
Ionic Liquids ◽  
Amino Acid ◽  
Aromatic Amino Acid ◽  
Noncovalent Interactions ◽  
Spin Coupling ◽  
Spin Spin Coupling

Spin-Spin Coupling between Fluorine and Aromatic Protons of 3-Fluoroquinoline: Dependence on the Electronic Structure of the Ring Nitrogen

Heterocycles ◽  
1992 ◽  
Vol 33 (1) ◽  
pp. 35
Author(s):  
Yutaka Kawazoe ◽  
Ken-ichi Saeki ◽  
Kohfuku Kohda ◽  
Yohko Sakamoto
Keyword(s):  
Electronic Structure ◽  
Spin Coupling ◽  
Ring Nitrogen ◽  
Spin Spin Coupling

Noncovalent interactions underlying binary mixtures of amino acid based ionic liquids: insights from theory

2017 ◽  
Vol 19 (43) ◽  
pp. 29561-29582 ◽  
Author(s):  
Soniya S. Rao ◽  
Libero J. Bartolotti ◽  
Shridhar P. Gejji
Keyword(s):  
Density Functional Theory ◽  
Ionic Liquids ◽  
Amino Acid ◽  
Glutamic Acid ◽  
Aspartic Acid ◽  
Binary Mixtures ◽  
Density Functional ◽  
Noncovalent Interactions ◽  
Functional Theory ◽  
Dicarboxylic Amino Acid

Mixtures of ionic liquids formed by blending a common 1-methyl-3-butylimidazolium [Bmim] cation with the dicarboxylic amino acid anions viz., aspartic acid [Asp], asparagine [Asn], glutamic acid [Glu], and glutamine [Gln], have been investigated by employing dispersion corrected density functional theory.

Vibrational and thermal averaging of the indirect nuclear spin-spin coupling constants of CH4, SiH4, GeH4 and SnH4

1997 ◽  
Vol 91 (5) ◽  
pp. 897-907 ◽  
Author(s):  
SHEELA KIRPEKAR ◽  
THOMAS ENEVOLDSEN ◽  
JENS ODDERSHEDE ◽  
WILLIAM RAYNES
Keyword(s):  
Nuclear Spin ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Spin Coupling Constants ◽  
Spin Spin Coupling

Predicting the Strength of Stacking Interactions Between Heterocycles and Aromatic Amino Acid Side Chains

2019 ◽  
Author(s):  
Andrea N. Bootsma ◽  
Analise C. Doney ◽  
Steven Wheeler
Keyword(s):  
Amino Acid ◽  
Binding Sites ◽  
Aromatic Amino Acid ◽  
Aromatic Amino Acids ◽  
Biologically Active ◽  
Side Chains ◽  
Stacking Interactions ◽  
Inhibitor Binding ◽  
Protein Binding Sites ◽  
Amino Acid Side Chains

<p>Despite the ubiquity of stacking interactions between heterocycles and aromatic amino acids in biological systems, our ability to predict their strength, even qualitatively, is limited. Based on rigorous <i>ab initio</i> data, we have devised a simple predictive model of the strength of stacking interactions between heterocycles commonly found in biologically active molecules and the amino acid side chains Phe, Tyr, and Trp. This model provides rapid predictions of the stacking ability of a given heterocycle based on readily-computed heterocycle descriptors. We show that the values of these descriptors, and therefore the strength of stacking interactions with aromatic amino acid side chains, follow simple predictable trends and can be modulated by changing the number and distribution of heteroatoms within the heterocycle. This provides a simple conceptual model for understanding stacking interactions in protein binding sites and optimizing inhibitor binding in drug design.</p>

Self-assembling behaviour of a modified aromatic amino acid in competitive medium

Soft Matter ◽  
2020 ◽  
Vol 16 (28) ◽  
pp. 6599-6607 ◽  
Author(s):  
Pijush Singh ◽  
Souvik Misra ◽  
Nayim Sepay ◽  
Sanjoy Mondal ◽  
Debes Ray ◽  
...  
Keyword(s):  
Amino Acid ◽  
Self Assembly ◽  
Aromatic Amino Acid ◽  
Photophysical Properties ◽  
Solvent Mixture ◽  
The Self ◽  
Solvent Ratio ◽  
Self Assembling

The self-assembly and photophysical properties of 4-nitrophenylalanine (4NP) are changed with the alteration of solvent and final self-assembly state of 4NP in competitive solvent mixture and are dictated by the solvent ratio.

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