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Volumn 15, Issue 5, 2005, Pages 1471-1474

Electronic structure calculations on the thiazole-containing antibiotic thiostrepton: Molecular mechanics, semi-empirical and ab initio analyses

Author keywords

Ab initio; Antibiotic; Conformation; Molecular modelling; Semi empirical; Thiostrepton

Indexed keywords

POLYPEPTIDE ANTIBIOTIC AGENT; THIAZOLE DERIVATIVE; THIOSTREPTON;

EID: 13944261147     PISSN: 0960894X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.bmcl.2004.12.076     Document Type: Article
Times cited : (24)

References (24)
  • 18
    • 85030811692 scopus 로고    scopus 로고
    • note
    • Polak-Ribier Conjugate Gradient. Convergence threshold criteria: 0.05. Duration: 1 ns
  • 21
    • 33746204148 scopus 로고    scopus 로고
    • (see Supplementary material for more detail)
    • Gaussian '03, Revision B.05 (see Supplementary material for more detail)
    • Gaussian '03, Revision B.05
  • 23
    • 85030805671 scopus 로고    scopus 로고
    • note
    • Maximum iterations: 20,000, 1000 steps. Other parameters: default. Heavy atoms were used for comparison for similarity. All conformations determined had achieved convergence
  • 24
    • 85030809521 scopus 로고    scopus 로고
    • note
    • Stochastic dynamics experiments: 1.5 fps time steps. Equilibration time: 1.0 ps


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.