Article ; Online: Improved NOE fitting for flexible molecules based on molecular mechanics data - a case study with S-adenosylmethionine.
Physical chemistry chemical physics : PCCP
2018 Volume 20, Issue 11, Page(s) 7523–7531
Abstract: The use of molecular dynamics (MD) calculations to derive relative populations of conformers is highly sensitive to both timescale and parameterisation of the MD. Where these calculations are coupled with NOE data to determine the dynamics of a molecular ...
Abstract | The use of molecular dynamics (MD) calculations to derive relative populations of conformers is highly sensitive to both timescale and parameterisation of the MD. Where these calculations are coupled with NOE data to determine the dynamics of a molecular system, this can present issues if these populations are thus relied upon. We present an approach that refines the highly accurate PANIC NMR methodology combined with clustering approaches to generate conformers, but without restraining the simulations or considering the relative population distributions generated by MD. Combining this structural sampling with NOE fitting, we demonstrate, for S-adenosylmethionine (aqueous solution at pH 7.0), significant improvements are made to the fit of populations to the experimental data, revealing a strong overall preference for the syn conformation of the adenosyl group relative to the ribose ring, but with less discrimination for the conformation of the ribose ring itself. |
---|---|
MeSH term(s) | Magnetic Resonance Spectroscopy ; Mechanical Phenomena ; Molecular Conformation ; Molecular Dynamics Simulation ; S-Adenosylmethionine/chemistry |
Chemical Substances | S-Adenosylmethionine (7LP2MPO46S) |
Language | English |
Publishing date | 2018-02-28 |
Publishing country | England |
Document type | Journal Article |
ZDB-ID | 1476244-4 |
ISSN | 1463-9084 ; 1463-9076 |
ISSN (online) | 1463-9084 |
ISSN | 1463-9076 |
DOI | 10.1039/c7cp07265a |
Database | MEDical Literature Analysis and Retrieval System OnLINE |
More links
Kategorien
Order via subito
This service is chargeable due to the Delivery terms set by subito. Orders including an article and supplementary material will be classified as separate orders. In these cases, fees will be demanded for each order.