Theoretical Conformational Analysis for Neurotransmitters in the Gas Phase and in Aqueous Solution. Serotonin

2005 ◽  
Vol 1 (5) ◽  
pp. 801-816 ◽  
Author(s):  
Giuliano Alagona ◽  
Caterina Ghio ◽  
Peter I. Nagy
Keyword(s):  
Aqueous Solution ◽  
Conformational Analysis ◽  
Gas Phase ◽  
Theoretical Conformational Analysis

Theoretical Conformational Analysis for Neurotransmitters in the Gas Phase and in Aqueous Solution. Norepinephrine

2003 ◽  
Vol 125 (9) ◽  
pp. 2770-2785 ◽  
Author(s):  
Peter I. Nagy ◽  
Giuliano Alagona ◽  
Caterina Ghio ◽  
Krisztina Takács-Novák
Keyword(s):  
Aqueous Solution ◽  
Conformational Analysis ◽  
Gas Phase ◽  
Theoretical Conformational Analysis

Pharmacophore modeling and conformational analysis in the gas phase and in aqueous solution of regioisomeric melatonin analogs. A theoretical and experimental study

2017 ◽  
Vol 1133 ◽  
pp. 534-545 ◽  
Author(s):  
Humberto Mendoza-Figueroa ◽  
Gelacio Martínez-Gudiño ◽  
Jorge E. Villanueva-Luna ◽  
Joel J. Trujillo-Serrato ◽  
Martha S. Morales-Ríos
Keyword(s):  
Aqueous Solution ◽  
Experimental Study ◽  
Conformational Analysis ◽  
Gas Phase ◽  
Pharmacophore Modeling

Ab initio conformational analysis of α-aminoaldehydes and α-aminoketones in the gas phase and in aqueous solution

1998 ◽  
Vol 453 (1-3) ◽  
pp. 233-245 ◽  
Author(s):  
Luis Carballeira ◽  
Ignacio Pérez-Juste
Keyword(s):  
Aqueous Solution ◽  
Conformational Analysis ◽  
Ab Initio ◽  
Gas Phase

Conformational analysis of the tyrosine dipeptide analogue in the gas phase and in aqueous solution by a density functional/continuum solvent model

2002 ◽  
Vol 23 (6) ◽  
pp. 650-661 ◽  
Author(s):  
Emma Langella ◽  
Nadia Rega ◽  
Roberto Improta ◽  
Orlando Crescenzi ◽  
Vincenzo Barone
Keyword(s):  
Aqueous Solution ◽  
Conformational Analysis ◽  
Gas Phase ◽  
Density Functional ◽  
Continuum Solvent Model ◽  
Solvent Model

Theoretical Conformational Analysis for Codeinone-6-oximes in Gas Phase and in Solution

2003 ◽  
Vol 107 (39) ◽  
pp. 7861-7868 ◽  
Author(s):  
Peter I. Nagy ◽  
József Kökösi ◽  
András Gergely ◽  
Ákos Rácz
Keyword(s):  
Conformational Analysis ◽  
Gas Phase ◽  
Theoretical Conformational Analysis

2-Deoxyribose Radicals in the Gas Phase and Aqueous Solution. Transient Intermediates of Hydrogen Atom Abstraction from 2-Deoxyribofuranose

2005 ◽  
Vol 70 (11) ◽  
pp. 1769-1786 ◽  
Author(s):  
Luc A. Vannier ◽  
Chunxiang Yao ◽  
František Tureček
Keyword(s):  
Aqueous Solution ◽  
Hydrogen Atom ◽  
Gas Phase ◽  
Computational Study ◽  
Hydrogen Atom Abstraction ◽  
Oh Radical ◽  
Free Energies ◽  
Intramolecular Hydrogen ◽  
Solvation Free Energies ◽  
Transient Intermediates

A computational study at correlated levels of theory is reported to address the structures and energetics of transient radicals produced by hydrogen atom abstraction from C-1, C-2, C-3, C-4, C-5, O-1, O-3, and O-5 positions in 2-deoxyribofuranose in the gas phase and in aqueous solution. In general, the carbon-centered radicals are found to be thermodynamically and kinetically more stable than the oxygen-centered ones. The most stable gas-phase radical, 2-deoxyribofuranos-5-yl (5), is produced by H-atom abstraction from C-5 and stabilized by an intramolecular hydrogen bond between the O-5 hydroxy group and O-1. The order of radical stabilities is altered in aqueous solution due to different solvation free energies. These prefer conformers that lack intramolecular hydrogen bonds and expose O-H bonds to the solvent. Carbon-centered deoxyribose radicals can undergo competitive dissociations by loss of H atoms, OH radical, or by ring cleavages that all require threshold dissociation or transition state energies >100 kJ mol-1. This points to largely non-specific dissociations of 2-deoxyribose radicals when produced by exothermic hydrogen atom abstraction from the saccharide molecule. Oxygen-centered 2-deoxyribose radicals show only marginal thermodynamic and kinetic stability and are expected to readily fragment upon formation.

Simulation of UV Absorption Spectra and Relaxation Dynamics of Uracil and Uracil-Water Clusters

2020 ◽  
Author(s):  
Branislav Milovanović ◽  
Jurica Novak ◽  
Mihajlo Etinski ◽  
Wolfgang Domcke ◽  
Nadja Doslic
Keyword(s):  
Aqueous Solution ◽  
Gas Phase ◽  
Absorption Spectra ◽  
Absorption Spectroscopy ◽  
Water Clusters ◽  
Uv Absorption ◽  
Relaxation Dynamics ◽  
Nonradiative Relaxation ◽  
Uv Absorption Spectra ◽  
Uv Absorption Spectroscopy

Despite many studies, the mechanisms of nonradiative relaxation of uracil in the gas phase and in aqueous solution are still not fully resolved. Here we combine theoretical UV absorption spectroscopy...

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