COMPUTATION OF LOW-FREQUENCY NORMAL-MODES IN MACROMOLECULES - IMPROVEMENTS TO THE METHOD OF DIAGONALIZATION IN A MIXED BASIS AND APPLICATION TO HEMOGLOBIN

被引：85

作者：

PERAHIA, D

MOUAWAD, L

机构：

[1] Laboratoire d'Enzymologie Physico-Chimique et Moléculaire, Université Paris-Sud

来源：

COMPUTERS & CHEMISTRY | 1995年 / 19卷 / 03期

关键词：

D O I：

10.1016/0097-8485(95)00011-G

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The method of diagonalization in a mixed basis (DIMB) that was published previously (Mouawad.), L. and Perahia D., Biopolymers 33, 599, 1993), allows the computation of the low-frequency vibrational modes for large macromolecules. Improvements to this method are presented here, namely the single and double truncation window techniques. The best convergence rate is obtained with the double truncation windows, which couple most efficiently the parts of the macromolecule which are far in sequence but close in space. Both methods were applied to the T-state of hemoglobin, to compare their efficiency. The resulting modes are analyzed in order to study the pathways between T- and R-states of this protein. They show that the quaternary conformational changes are mainly due to one mode at 2 cm(-1).

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页码：241 / 246

页数：6

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