- 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...
Expand abstract - Publication status:
- Published
- Publisher copy:
- 10.1021/jp037444c
-
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- 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
- Copyright date:
- 2004
Journal article
Predicting conformations of biomolecules: Application to a noradrenaline analogue
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