NMR CROSS-RELAXATION INVESTIGATED BY MOLECULAR-DYNAMICS SIMULATION - A CASE-STUDY OF UBIQUITIN IN SOLUTION

被引：21

作者：

ABSEHER, R

LUDEMANN, S

SCHREIBER, H

STEINHAUSER, O

机构：

[1] Institut für Theoretische Chemie, Universität Wien, A-1090 Wien

来源：

JOURNAL OF MOLECULAR BIOLOGY | 1995年 / 249卷 / 03期

关键词：

MOLECULAR DYNAMICS SIMULATION; NMR CROSS-RELAXATION; NUCLEAR OVERHAUSER EFFECT; DISTANCE MEASUREMENT; UBIQUITIN DYNAMICS;

D O I：

10.1006/jmbi.1995.0322

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

A one nanosecond molecular dynamics simulation of ubiquitin in solution has been used for the calculation of the total dipolar, the radial and the reorientational correlation functions of 174 interproton NOEs and the 76 peptide chain NH vectors. The NOEs have been classified according to the structural elements they are associated with. Using multiexponential fits of the raw data spectral densities and cross-relaxation rate constants have been determined. Statistical distributions of correlation function parameters are given. On the basis of these data the assumptions underlying the standard method for distance measurement using NOE enhancements have been scrutinized. The separability of elongation and reorientation is verified for the vast majority of NOEs, but the rigid-body assumption is not supported by the simulation results. Relying on a spectral density expression that neither makes use of the product approximation nor neglects spatially restricted motion, a ''bias-free'' (with regard to molecular motion) distance measurement method is suggested and compared with the standard method. Errors in distances up to 24% and 50% occur due to the neglect of the dispersion of order parameters and correlation times, respectively. The preconditions for a class-specific calibration method have been investigated. Within the framework of the product approximation a method for decomposing the total cross-relaxation rate constant into contributions from radial and angular motion has been developed and applied. In several cases distance fluctuation contributes significantly to cross-relaxation with both amplitude and time behaviour.

引用

页码：604 / 624

页数：21

共 57 条

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