Ab Initio and Molecular Mechanics (MM2 and MM3) Calculations of Positively Charged Conjugated Nitrogen-Containing Compounds

被引:0
|
作者
McGaughey, G. B.
Stewart, E. L.
Bowen, J. P.
机构
来源
关键词
D O I
暂无
中图分类号
学科分类号
摘要
引用
收藏
相关论文
共 50 条
  • [31] MM3(96) parameterization for camptothecin analogs: An ab initio and molecular mechanics study
    Carrigan, SW
    Lii, JH
    Bowen, JP
    JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 1997, 11 (01) : 61 - 70
  • [32] MOLECULAR MECHANICS CALCULATIONS (MM3) ON BICYCLOALKYL HYDROCARBONS
    MASTRYUKOV, VS
    CHEN, K
    YANG, LR
    ALLINGER, NL
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1993, 99 (2-3): : 199 - 204
  • [33] MOLECULAR MECHANICS (MM3) CALCULATIONS ON ALDEHYDES AND KETONES
    ALLINGER, NL
    CHEN, KS
    RAHMAN, M
    PATHIASERIL, A
    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1991, 113 (12) : 4505 - 4517
  • [34] Molecular mechanics calculations (MM3) on nitriles and alkynes
    Goldstein, E
    Ma, BY
    Lii, JH
    Allinger, NL
    JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, 1996, 9 (04) : 191 - 202
  • [35] MM3(96) parameterization for camptothecin analogs: An ab initio and molecular mechanics study
    Sean W. Carrigan
    Jenn-Huei Lii
    J. Phillip Bowen
    Journal of Computer-Aided Molecular Design, 1997, 11 : 61 - 70
  • [36] Efficient treatment of out-of-plane bend and improper torsion interactions in MM2, MM3, and MM4 molecular mechanics calculations
    Tuzun, RE
    Noid, DW
    Sumpter, BG
    JOURNAL OF COMPUTATIONAL CHEMISTRY, 1997, 18 (14) : 1804 - 1811
  • [37] MOLECULAR MECHANICS CALCULATIONS (MM2) ON ALIPHATIC NITRILES
    GOLDSTEIN, E
    ALLINGER, NL
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1989, 57 (1-2): : 149 - 157
  • [38] A MODIFIED MM2 PROGRAM FOR MOLECULAR MECHANICS CALCULATIONS ON COORDINATION-COMPOUNDS
    YATES, PC
    MARSDEN, AK
    COMPUTERS & CHEMISTRY, 1994, 18 (02): : 89 - 94
  • [39] MOLECULAR MECHANICS CALCULATIONS ON CONJUGATED NITROGEN-CONTAINING HETEROCYCLES
    TAI, JC
    ALLINGER, NL
    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1988, 110 (07) : 2050 - 2055
  • [40] MOLECULAR MECHANICS CALCULATIONS (MM3) ON ALIPHATIC-AMINES
    SCHMITZ, LR
    ALLINGER, NL
    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1990, 112 (23) : 8307 - 8315