Open AccessImpact of solvation on the geometrical parameters of some amino acids
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.