Open AccessDynamics of myoglobin: comparison of simulation results with neutron scattering spectra.
Author(s) -
Jeremy C. Smith,
Krzysztof Kuczera,
Martin Karplus
Publication year - 1990
Publication title -
proceedings of the national academy of sciences
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.011
H-Index - 771
eISSN - 1091-6490
pISSN - 0027-8424
DOI - 10.1073/pnas.87.4.1601
Subject(s) - myoglobin , scattering , spectral line , molecular dynamics , inelastic scattering , neutron scattering , inelastic neutron scattering , atomic physics , elastic scattering , biological small angle scattering , molecular physics , molecule , dynamics (music) , physics , small angle neutron scattering , chemistry , optics , computational chemistry , organic chemistry , astronomy , acoustics , quantum mechanics
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.
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