Conformational behavior of macromolecules in solution.: Homopolypeptides of α-aminoisobutyric acid as test cases

被引：30

作者：

Improta, R ^{[1
]}

Rega, N ^{[1
]}

Aleman, C ^{[1
]}

Barone, V ^{[1
]}

机构：

[1] Univ Politecn Cataluna, ETS Engn Ind Barcelona, Dept Engn, E-08028 Barcelona, Spain

来源：

MACROMOLECULES | 2001年 / 34卷 / 21期

关键词：

D O I：

10.1021/ma0106503

中图分类号：

O63 [高分子化学（高聚物）];

学科分类号：

070305 ; 080501 ; 081704 ;

摘要：

Solvent effects on the conformational preferences of homopolypeptides constituted by alpha -aminoisobutyric acid (polyAib) have been investigated coupling the polarizable continuum model (PCM) either to a quantum mechanical (PBE0/6-31G(d)) or to a molecular-mechanical (Amber) representation of the solute. The results allow a deeper insight into the influence of the solvent on the 3(10)/alpha -helix equilibrium in polyAib and show that PCM/Amber is a useful tool to study the conformational preferences of large peptides in condensed phase. As a matter of fact, all the PCM/Amber results are close to their PCM/PBE0 counterparts, except for some underestimation of the absolute solvation energies in polar solvents.

引用

页码：7550 / 7557

页数：8

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