A new algorithm, complementarity, is developed for conformational search of macrocyclic molecules. The algorithm scans a large number of candidate conformations and energy-minimizes only the promising ones. These candidates can be generated by two operators that construct new conformations from know
Searching for the conformers of n-butylbenzene
β Scribed by John G. Philis; Constantine Kosmidis
- Publisher
- John Wiley and Sons
- Year
- 1999
- Tongue
- English
- Weight
- 136 KB
- Volume
- 72
- Category
- Article
- ISSN
- 0020-7608
No coin nor oath required. For personal study only.
β¦ Synopsis
Resonance-enhanced multiphoton ionization REMPI , in a time-of-flight mass spectrometer, has been applied to detect the S Β€ S transition origins of the 1 0
different n-butylbenzene conformers. Three electronic origins have been confirmed at 37,517, 37,578, and 37, 582 cm y1 and therefore n-butylbenzene has at least three conformers. The REMPI mass spectra of these conformational isomers are indistinguishable.
π SIMILAR VOLUMES
We have developed and implemented a tabu search heuristic (TS) to determine the best energy minimum for oligopeptides. Our test molecule was Met-enkephalin, a pentapetide that over the years has been used as a validation model for many global optimizers. The test potential energy function was ECEPP/
The molecular ion of n-butylbenzene (m/z 134) is one of the most widely used thermometer molecules in mass spectrometry, the ratio of abundances of its competitive two-channel decomposition products, C,H; (m/z 91) and (m/z 92), serving as a measure of the average internal energy deposited into the
A new and efficient method for overcoming the multiple minima ## Ε½ . problem of polypeptides, the systematic stepsize variation SSV method, is presented. The SSV is based on the assumption that energy barriers can be passed over by sufficiently large rotations about rotatable bonds: randomly Ε½ cho
We present a fast ab initio method for the prediction of local conformations in proteins. The program, PETRA, selects polypeptide fragments from a computer-generated database (APD) encoding all possible peptide fragments up to twelve amino acids long. Each fragment is defined by a representative set