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Volumn 44, Issue 20, 2003, Pages 3947-3949

Controlling the torsion angle via adventitious cation binding

Author keywords

[No Author keywords available]

Indexed keywords

CATION; CROWN ETHER; LIGAND; RUTHENIUM COMPLEX;

EID: 0037433854     PISSN: 00404039     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0040-4039(03)00753-6     Document Type: Article
Times cited : (18)

References (28)
  • 14
    • 85031184326 scopus 로고    scopus 로고
    • note
    • +).
  • 19
    • 85031188310 scopus 로고    scopus 로고
    • note
    • 5 C, 75.86 (75.99); H, 4.95 (4.95); N, 9.83 (9.80).
  • 21
    • 85031182622 scopus 로고    scopus 로고
    • note
    • 2O C, 47.16 (47.03); H, 3.20 (2.81); N, 7.86 (7.81).
  • 22
    • 85031187430 scopus 로고    scopus 로고
    • Molecular dynamics and geometry optimisation calculations were carried out using the Discover 3 module available in Insight II running on a Silicon Graphics O2 workstation. For all calculations, partial charges were assigned using the ESFF force field parameter. In a typical simulation optimised geometries were obtained using the Newton method, and subsequent molecular dynamics calculations were performed over a period of 200 ps with a step function of 1 fs. All molecular structures and subsequent calculations were performed in the gas phase.
    • Molecular dynamics and geometry optimisation calculations were carried out using the Discover 3 module available in Insight II running on a Silicon Graphics O2 workstation. For all calculations, partial charges were assigned using the ESFF force field parameter. In a typical simulation optimised geometries were obtained using the Newton method, and subsequent molecular dynamics calculations were performed over a period of 200 ps with a step function of 1 fs. All molecular structures and subsequent calculations were performed in the gas phase.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.