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Volumn 101, Issue 39, 1997, Pages 7863-7868

Single-coordinate-driving method coupled with simulated annealing. An efficient tool to search conformational space

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONAL METHODS; COMPUTER SIMULATION; COMPUTER SOFTWARE; CONFORMATIONS; MOLECULAR STRUCTURE; RNA; SIMULATED ANNEALING;

EID: 0031236780     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9710695     Document Type: Article
Times cited : (16)

References (26)
  • 6
    • 5244305686 scopus 로고    scopus 로고
    • note
    • MMX is an extended and improved version of Allinger's MM2 developed by J. J. Gajewski and K. E. Gilbert. The program is available from Serena Software, Box 3076, Bloomington, IN 47402-3076.
  • 9
    • 5244307502 scopus 로고    scopus 로고
    • note
    • MM3(92), MM3(94), QCPE, Creative Arts Building 181, Indiana University, Bloomington, IN 47405.
  • 23
    • 5244303989 scopus 로고    scopus 로고
    • note
    • The AMBER 4.0 package, especially the minmd and sander modules, have been used. Simulations ran with SHAKE on hydrogens, a 1 fs time step, temperature was increased continuously from 10 to 50 K, a 9 Å cutoff, nonbonded pair list was updated every 25 steps. As for minimization, the steepest descent method was switched to conjugate gradient after 50 cycles of minimization, the maximum of the minimization cycles was set to 2200. Calculations were performed for the distance-dependent dielectric constant which mimics the presence of a high dielectric solvent (water).
  • 25
    • 0003699451 scopus 로고
    • Biosym/MSI: San Diego
    • INSIGHT II User Guide; Biosym/MSI: San Diego, 1995.
    • (1995) INSIGHT II User Guide


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.