Ab initio and density functional theory based studies on collagen triplets

被引：10

作者：

Parthasarathi, R ^{[1
]}

Madhan, B ^{[1
]}

Subramanian, V ^{[1
]}

Ramasami, T ^{[1
]}

机构：

[1] Cent Leather Res Inst, Chem Lab, Madras 600020, Tamil Nadu, India

来源：

THEORETICAL CHEMISTRY ACCOUNTS | 2003年 / 110卷 / 01期

关键词：

collagen triplets; collagen-like conformation; extended conformation; relative energy; solvation free energy;

D O I：

10.1007/s00214-003-0442-6

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

An understanding of the amino acid sequence dependent stability of polypeptides is of renowned interest to biophysicists and biochemists, in order to identify the nature of forces that stabilize the three-dimensional structure of proteins. In this study, the role of various collagen triplets influencing the stability of collagen has been addressed. It is found from this study that proline can stabilize the collagen triplet only when other residues are also in the polyproline II conformation. Solvation studies of various triplets indicate that the presence of polar residues increases the free energy of solvation. Especially the triplets containing arginine residues displays a higher solvation free energy. The chemical hardness of all the triplets in collagen-like conformation has been found to be higher than that in the extended conformation. Studies on Gly-X-Y, Gly-X-Hyp, and Gly-Pro-Y triplets confirm that there will be local variations in the stability of collagen along the entire sequence.

引用

页码：19 / 27

页数：9

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