Efficiency of monte carlo minimization procedures and their use in analysis of NMR data obtained from flexible peptides
✍ Scribed by Meirovitch, Hagai; Meirovitch, Eva
- Book ID
- 101221022
- Publisher
- John Wiley and Sons
- Year
- 1997
- Tongue
- English
- Weight
- 278 KB
- Volume
- 18
- Category
- Article
- ISSN
- 0192-8651
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✦ Synopsis
The Monte Carlo minimization MCM method of Li and Scheraga is an efficient tool for generating low energy minimized structures of peptides, in particular Ž . the global energy minimum GEM . In a recent article we proposed an Ž . enhancement to MCM, called the free energy Monte Carlo minimization FMCM procedure. With FMCM the conformational search is carried out with respect to the harmonic free energy, which approximates the free energy of the potential Ž energy wells around the energy minimized structures these wells are called . localized microstates . In this work we apply both methods to the pentapeptide Leu-enkephalin described by the potential energy function ECEPP, and study their efficiency in identifying the GEM structure as well as the global harmonic Ž . free energy GFM structure. We also investigate the efficiency of these methods to generate localized microstates, which pertain to different energy and harmonic free energy intervals above the GEM and GFM, respectively. Such microstates constitute an important ingredient of our statistical mechanical methodology for analyzing nuclear magnetic resonance data of flexible peptides. Aspects of this methodology related to the stability properties of the localized microstates are examined.