Molecular modeling analyses for the effect of solvents on amino acids

被引：5

作者：

Bayoumy, Ahmed M. ^{[1
]}

Badry, Rania ^{[2
]}

Gaber, Heba A. ^{[3
]}

Elbiomy, Sarah A. ^{[1
]}

El Gabaly, Shimaa G. ^{[4
]}

Abd ElAziz, Mariam Sayed ^{[5
]}

Gouda, Shrouk Mohamed ^{[6
]}

Elhaes, Hanan ^{[2
]}

Yahia, Ibrahim S. ^{[7
,8
,9
]}

Zahran, Heba Y. ^{[7
,8
,9
]}

Ibrahim, Medhat ^{[10
]}

机构：

[1] Ain Shams Univ, Fac Sci, Phys Dept, Biophys Branch, Cairo 11566, Egypt

[2] Ain Shams Univ, Fac Women Arts Sci & Educ, Phys Dept, Cairo 11757, Egypt

[3] Res Inst Ophthalmol, Biophys & Laser Sci Unit, 2 Al Ahram Str, Giza 12111, Egypt

[4] Cairo Higher Inst Engn, Comp Sci & Mangement, Basic Sci Dept, 11477-57 SB EG, Cairo, Egypt

[5] Ain Shams Univ, Fac Sci, Biochem Chem Program, Cairo 11566, Egypt

[6] Ain Shams Univ, Fac Sci, Appl Biotechnol Program, Cairo 11566, Egypt

[7] King Khalid Univ, RCAMS, POB 9004, Abha 61413, Saudi Arabia

[8] King Khalid Univ, Fac Sci, Dept Phys, AFMOL, POB 9004, Abha, Saudi Arabia

[9] Ain Shams Univ, Fac Educ, Phys Dept 2, Semicond Lab,Met Lab,NLEBA, Cairo 11757, Egypt

[10] Natl Res Ctr, Spect Dept, 33 El Bohouth Str, Giza 12622, Egypt

来源：

BIOINTERFACE RESEARCH IN APPLIED CHEMISTRY | 2019年 / 9卷 / 05期

关键词：

Amino acids; Histidine; Arginine; Solvation; DFT; Geometrical parameters; CHARGE-TRANSFER COMPLEX; SPECTROSCOPIC CHARACTERIZATION; 2ND-HARMONIC GENERATION; CRYSTALLINE PERFECTION; ELECTRONIC-PROPERTIES; HISTIDINE; ADSORPTION; MECHANISM;

D O I：

10.33263/BRIAC95.379383

中图分类号：

O69 [应用化学];

学科分类号：

081704 ;

摘要：

Influence of solvation with various solvents is a vital issue for several applications of amino acids. Considering the impact of solvents and many other factors is an important point of research to get much more accurate data on their behavior. Hence, molecular modeling calculations were conducted for some amino acids in both cases; gaseous state and under the effect of several solvents; DMSO, acetonitrile, nitromethane, and methanol. DFT was utilized at B3LYP theoretical level and 6-31G(d,p) as a basis set. Geometrical parameters of both amino and carboxyl terminals were studied. Resulting data ascertain that various solvation processes impact the interested parameters that have to be considered for further applications.

引用

页码：4379 / 4383

页数：5

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