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Spectral densities of nitrogen nuclei in Escherichia coli ribonuclease HI obtained by 15N NMR relaxation and molecular dynamics.

Abstract：

:Spectral densities of the 15N amide in Escherichia coli ribonuclease HI, obtained from NMR relaxation experiments, were compared with those calculated using a molecular dynamics (MD) simulation. All calculations and comparisons assumed that the auto-correlation function describing the internal motions of the molecule was independent of the auto-correlation function associated with overall rotational diffusion. Comparisons were limited to those residues for which the auto-correlation function of internal motions rapidly relaxed and reached a steady state within 205 ps. The results show the importance of frequency components as well as amplitudes of internal motions in order to obtain a meaningful comparison of MD simulations with NMR data.

journal_name

J Biomol NMR

journal_title

Journal of biomolecular NMR

authors

Ishima R,Yamasaki K,Saito M,Nagayama K

doi

10.1007/BF00211786

subject

Has Abstract

pub_date

1995-09-01 00:00:00

pages

217-20

issue

2

eissn

0925-2738

issn

1573-5001

journal_volume

6

pub_type

杂志文章

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