Impact of solvation on the geometrical parameters of some amino acids | Zendy

Ahmed Bayoumy | Zendy; Gehan M. Youssif | Zendy; Elzahraa A. Elgohary | Zendy; Shimaa Husien | Zendy; Heba Salah | Zendy; El Deen | Zendy; Nourhan Albeltagy | Zendy; Doaa Abdelnaby | Zendy; Hanan Elhaes | Zendy; Medhat Ibrahim | Zendy

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Impact of solvation on the geometrical parameters of some amino acids

Author(s) -

Ahmed Bayoumy,

Gehan M. Youssif,

Elzahraa A. Elgohary,

Shimaa Husien,

Heba Salah,

El Deen,

Nourhan Albeltagy,

Doaa Abdelnaby,

Hanan Elhaes,

Medhat Ibrahim

Publication year - 2019

Publication title -

letters in applied nanobioscience

Language(s) - English

Resource type - Journals

ISSN - 2284-6808

DOI - 10.33263/lianbs82.567570

Subject(s) - solvation , nitromethane , acetonitrile , solvent , computational chemistry , chemistry , solvent effects , density functional theory , methanol , organic chemistry

The impact of the utilized solvent is of an important concern. Eliminating the effect of solvents and other factors is a crucial point in order to get more accurate results. Therefore, density functional theory DFT calculations at B3LYP/ 6-31G(d,p) level were carried out for a number of amino acids in the gaseous state and also under the effect of various solvation processes using different solvents; DMSO, acetonitrile (AN), nitromethane (NM) and methanol (Meth). Geometrical parameters of both N and C terminals were investigated. Results demonstrate that different solvation processes affect the studied parameters that should be considered for future applications.

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