Free energy based populations of interconverting microstates of a cyclic peptide lead to the experimental NMR data
✍ Scribed by Canan Baysal; Hagai Meirovitch
- Publisher
- Wiley (John Wiley & Sons)
- Year
- 1999
- Tongue
- English
- Weight
- 155 KB
- Volume
- 50
- Category
- Article
- ISSN
- 0006-3525
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✦ Synopsis
Analysis of nuclear Overhauser enhancement (NOE) intensities data of interconverting microstates of a peptide is a difficult problem in nmr.
A new statistical mechanics methodology has been proposed recently, consisting of several steps: (1) potential energy wells on the energy surface of the molecule are identified (the corresponding regions are called wide microstates); ( 2) each wide microstate is then spanned by a Monte Carlo (MC) or molecular dynamics simulation starting from a representative structure, and the corresponding relative populations are obtained from the free energy calculated with the local states method; and (3) the overall NOEs and 3 J coupling constants are obtained as averages over the corresponding contributions of the samples, weighted by the populations. Extending this methodology to cyclic peptides, we are treating here the hexapeptide cyclo(D-Pro 1 -Phe 2 -Ala 3 -Ser 4 -Phe 5 -Phe 6 ) in DMSO, which was studied by Kessler et al. using nmr