Effect of External Electric Field Upon Selected Proteogenic Amino Acids

J. Mazurkiewicz, P. Tomasik
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引用次数: 5

Abstract

Effect of external electric field (EEF) of 0.001, 0.005 and 0.01 a.u. upon molecular energy, charge distribution and dipole moments of non-dissociated and inner salt forms of alanine (Ala), arginine (Arg), aspartic acid Asp), cysteine (Cys), glutamic acid (Gln), glycine (Gly), isoleucine (Ile), leucine (Leu), lysine (Lys), methionine (Met), ornithine (Orn), proline (Pro), serine (Ser), threonine (Thr), tryptophan (Trp), tyrosine (Tyr), and valine (Val) were studied. For that purpose HyperChem 8.0 software was used together with the AM1 method for optimization of the conformation of the molecules in a computer vacuum. Based on the effect of EEF upon the charge density localized at the nitrogen atom of the α-amino group the acids were divided into two groups. They were Group I in which EEF increased the negative charge (Ala, Gly, Ile, Leu, Lys, Met, Phe, Pro, and Thr) and Group II in which EEF induced opposite effect (Cys, Ser, Tyr and Val). Generally, an increase in the EEF strength declined energy and increased dipole moments in non-ionized amino acids and in their inner salt forms. Energy of non-dissociated forms was more negative than these of corresponding zwitterions. Orientation of the molecules in EEF strongly depended on the EEF strength.
外电场对蛋白质生成氨基酸的影响
研究了0.001、0.005和0.01 a.u.的外加电场(EEF)对丙氨酸(Ala)、精氨酸(Arg)、天冬氨酸(Asp)、半胱氨酸(Cys)、谷氨酸(Gln)、甘氨酸(Gly)、异亮氨酸(Ile)、亮氨酸(Leu)、赖氨酸(Lys)、蛋氨酸(Met)、鸟氨酸(Orn)、脯氨酸(Pro)、丝氨酸(Ser)、苏氨酸(Thr)、色氨酸(Trp)、酪氨酸(Tyr)和缬氨酸(Val)等非解离和内盐形态的分子能、电荷分布和偶极矩的影响。为此,使用HyperChem 8.0软件和AM1方法在计算机真空中优化分子的构象。根据电场对α-氨基氮原子电荷密度的影响,将氨基酸分为两类。第一组EEF增加了负电荷(Ala、Gly、Ile、Leu、Lys、Met、Phe、Pro和Thr),第二组EEF则相反(Cys、Ser、Tyr和Val)。一般来说,电场强度的增加会降低非电离氨基酸及其内盐形态的能量,增加偶极矩。非解离形式的能量比相应的两性离子的能量更负。电场中分子的取向与电场强度密切相关。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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