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    The effect of solvation on biomolecular conformation: 2-Amino-1-phenylethanol

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    Authors
    Baker, Christopher M.
    Grant, Guy H.
    Issue Date
    2007
    
    Metadata
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    Abstract
    Here we address this problem by using molecular mechanics simulations to build up a detailed picture of the conformational behavior of 2-amino-1-phenylethanol, a noradrenaline analogue, in aqueous solution in both its neutral and protonated forms. For the sake of comparison, equivalent simulations are also performed on the gas-phase molecules and gas-phase hydrated clusters. These calculations reveal the important role that water has to play in determining the conformational preferences and dynamic behavior of the molecules. Water molecules are found to bridge between the various functional groups within the molecule, significantly affecting their relative stabilities in comparison to the gas-phase values. The reorganization of these solvation structures also provides a mechanism for conformational interconversion. The role of the solvent in mediating interactions between the various functional groups within the molecule suggests that in noradrenaline the catechol groups will be able to interact, albeit indirectly, with the other functional groups, thereby influencing the behavior of the molecule.
    Citation
    Baker, C.M. and Grant, G.H. (2007) 'The effect of solvation on biomolecular conformation:  2-Amino-1-phenylethanol', The Journal of Physical Chemistry B, 111(33),pp.9940-9954.
    Publisher
    American Chemical Society
    Journal
    The Journal of Physical Chemistry B
    URI
    http://hdl.handle.net/10547/294864
    DOI
    10.1021/jp071059w
    Additional Links
    http://pubs.acs.org/doi/abs/10.1021/jp071059w
    Type
    Article
    Language
    en
    ISSN
    1520-6106
    1520-5207
    ae974a485f413a2113503eed53cd6c53
    10.1021/jp071059w
    Scopus Count
    Collections
    Cell and Cryobiology Research Group

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