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Predicting conformations of biomolecules: Application to a noradrenaline analogue

Abstract:

A new theoretical method is shown to overcome major obstacles in the calculation of biomolecular conformation. The torsional path integral Monte Carlo (TPIMC) technique is applied to the free jet expansion of a noradrenaline structural analogue (2-amino-1-phenylethanol) and is shown to predict the experimentally observed conformer populations accurately. Standard theoretical techniques employing a harmonic approximation in the evaluation of thermodynamic quantities such as free energy are sho...

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Publication status:
Published

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Publisher copy:
10.1021/jp037444c

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Institution:
University of Oxford
Department:
Oxford, MPLS, Chemistry, Physical and Theoretical Chem
Role:
Author
Journal:
JOURNAL OF PHYSICAL CHEMISTRY B
Volume:
108
Issue:
7
Pages:
2484-2488
Publication date:
2004-02-19
DOI:
EISSN:
1520-5207
ISSN:
1520-6106
URN:
uuid:23de53ba-3e78-4593-bb05-5b612772d4f5
Source identifiers:
38912
Local pid:
pubs:38912
Language:
English

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