2.50
Hdl Handle:
http://hdl.handle.net/10547/294864
Title:
The effect of solvation on biomolecular conformation: 2-Amino-1-phenylethanol
Authors:
Baker, Christopher M.; Grant, Guy H.
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
Issue Date:
2007
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
Appears in Collections:
Cell and Cryobiology Research Group

Full metadata record

DC FieldValue Language
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.en_GB
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
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