DYNAMICS OF MYOGLOBIN - COMPARISON OF SIMULATION RESULTS WITH NEUTRON-SCATTERING SPECTRA

被引：151

作者：

SMITH, J ^{[1
]}

KUCZERA, K ^{[1
]}

KARPLUS, M ^{[1
]}

机构：

[1] HARVARD UNIV,DEPT CHEM,CAMBRIDGE,MA 02138

来源：

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA | 1990年 / 87卷 / 04期

关键词：

D O I：

10.1073/pnas.87.4.1601

中图分类号：

O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];

学科分类号：

07 ; 0710 ; 09 ;

摘要：

Molecular dynamics simulations are used to calculate the incoherent neutron scattering spectra of myoglobin between 80 K and 325 K and compared with experimental data. There is good agreement over the entire temperature range for the elastic, quasi-elastic, and inelastic components of the scattering. This provides support for the accuracy of the simulations of the internal motions that make the dominant contributions to the atomic displacements on a time scale of 0.3-100 ps (100-0.3 cm-1). Analysis of the simulations shows that at low temperatures a harmonic description of the molecule is appropriate and that the molecule is trapped in localized regions of conformational space. At higher temperatures the scattering arises from a combination of vibrations within wells (substates) and transitions between them; the latter contribute to the quasi-elastic scattering.

引用

页码：1601 / 1605

页数：5

共 39 条

[1] LIGAND-BINDING TO HEME-PROTEINS - RELEVANCE OF LOW-TEMPERATURE DATA [J].