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Tetrahedron Letters
Volumn 29, Issue 35, 1988, Pages 4373-4376
Conformational Analysis of Flexible Molecules: Location of the Global Minimum Energy Conformation by the Simulated Annealing Method
Author keywords

[No Author keywords available]
Indexed keywords

EID: 0001628920     PISSN: 00404039     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0040-4039(00)80498-0     Document Type: Article
Times cited : (115)
References (18)
  • 2
    • 84918472831 scopus 로고    scopus 로고
    • Macromodel, copyright 1986, W.C. Still, Columbia University.
  • 4
    • 84918472830 scopus 로고    scopus 로고
    • Chemical Design Ltd., Oxford, England.
  • 5
    • 11744387198 scopus 로고
    • Two recent reports describe a Monte Carlo approach to the generation of new conformations for subsequent minimizations
    • (1987) J. Amer. Chem. Soc. , vol.109 , pp. 3150
    • Saunders1
  • 8
    • 84918472829 scopus 로고    scopus 로고
    • A preliminary account of the algorithm was described: J.W. Moskowitz K.E. Schmidt, S.R. Wilson and W. Cui, Int. J. Quant. Chem, in press.
  • 9
    • 84918472828 scopus 로고    scopus 로고
    • The minima are: 75.84, 77.75, 78.49, 79.60, 80.13, 80.68, 80.78 Kjoul/mol.
  • 10
    • 84918472827 scopus 로고    scopus 로고
    • Typically 250 steps at a sequence of 50 different “temperatures” are used. Details of the cooling schedule are given in reference 7. Because of the random nature of the search, the global minimum is not found 100% of the time. For compound 1 (Figure 1), 17 different starting geometries were run a total of 73 times and the global minimum was found 68 times.
  • 18
    • 84918472826 scopus 로고    scopus 로고
    • A Vax version of Anneal-Conformer as well as instructions and test data is available on a Macintosh floppy (to be downloaded to a Vax with Kermit) or via Bitnet by sending $20 to the authors at the above address.

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.