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dc.contributor.authorBaker, Christopher M.en_GB
dc.contributor.authorGrant, Guy H.en_GB
dc.date.accessioned2013-06-28T09:35:23Z
dc.date.available2013-06-28T09:35:23Z
dc.date.issued2007
dc.identifier.citationBaker, 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.en_GB
dc.identifier.issn1520-6106
dc.identifier.issn1520-5207
dc.identifier.doi10.1021/jp071059w
dc.identifier.urihttp://hdl.handle.net/10547/294864
dc.description.abstractHere 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.
dc.language.isoenen
dc.publisherAmerican Chemical Societyen_GB
dc.relation.urlhttp://pubs.acs.org/doi/abs/10.1021/jp071059wen_GB
dc.rightsArchived with thanks to The Journal of Physical Chemistry Ben_GB
dc.titleThe effect of solvation on biomolecular conformation: 2-Amino-1-phenylethanolen
dc.typeArticleen
dc.identifier.journalThe Journal of Physical Chemistry Ben_GB
html.description.abstractHere 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.


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