NEW OPTIMAL STRATEGIES FOR ABINITIO QUANTUM CHEMICAL CALCULATIONS ON LARGE DRUGS, CARCINOGENS, TERATOGENS AND BIOMOLECULES

被引:0
|
作者
KAUFMAN, JJ
POPKIE, HE
HARIHARAN, PC
机构
[1] JOHNS HOPKINS UNIV,DEPT ANESTHESIOL,BALTIMORE,MD 21205
[2] JOHNS HOPKINS UNIV,DEPT CHEM,BALTIMORE,MD 21205
关键词
D O I
暂无
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
引用
收藏
页码:49 / 49
页数:1
相关论文
共 50 条
  • [21] A new approach for the acceleration of large-scale serial quantum chemical calculations of docking complexes
    N. A. Anikin
    A. M. Andreev
    M. B. Kuz’minskii
    A. S. Mendkovich
    Russian Chemical Bulletin, 2018, 67 : 1100 - 1103
  • [22] A new algorithm for molecular fragmentation in quantum chemical calculations
    Bettens, Ryan P. A.
    Lee, Adrian M.
    JOURNAL OF PHYSICAL CHEMISTRY A, 2006, 110 (28): : 8777 - 8785
  • [23] STORAGE MANAGEMENT STRATEGIES IN LARGE-SCALE QUANTUM DYNAMICS CALCULATIONS
    SCHWENKE, DW
    HAUG, K
    TRUHLAR, DG
    SCHWEITZER, RH
    ZHANG, JZH
    YAN, S
    KOURI, DJ
    THEORETICA CHIMICA ACTA, 1987, 72 (04): : 237 - 251
  • [24] RELATIVISTIC ENERGY-ADJUSTED ABINITIO PSEUDOPOTENTIALS FOR QUANTUM CHEMICAL CALCULATIONS OF HEAVY-ELEMENT COMPOUNDS
    DOLG, M
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1993, 205 : 33 - PHYS
  • [25] ABINITIO QUANTUM CHEMICAL CALCULATIONS AND ELECTROSTATIC MOLECULAR-POTENTIAL CONTOUR MAPS FOR THE MECHANISM OF CATIONIC POLYMERIZATION
    KAUFMAN, JJ
    TOBIN, FL
    HARIHARAN, PC
    MILLER, RS
    BULLETIN OF THE AMERICAN PHYSICAL SOCIETY, 1981, 26 (04): : 548 - 548
  • [26] Ab initio quantum chemical calculations for fullerene cages with large holes
    Hu, YH
    Ruckenstein, E
    JOURNAL OF CHEMICAL PHYSICS, 2003, 119 (19): : 10073 - 10080
  • [27] CONFORMATIONS AND ELECTRONIC-STRUCTURE OF CYCLIC SULFITES AND QUANTUM-CHEMICAL CALCULATIONS, ABINITIO AND IN THE CNDO/2 APPROXIMATION
    AGANOV, AV
    AMINOVA, RM
    ARBUZOV, BA
    BULLETIN OF THE ACADEMY OF SCIENCES OF THE USSR DIVISION OF CHEMICAL SCIENCE, 1984, 33 (10): : 2079 - 2083
  • [28] Molecular structure, spectroscopic assignments and other quantum chemical calculations of anticancer drugs - A review
    Ghasemi, A. S.
    Deilam, M.
    Sharifi-Rad, J.
    Ashrafi, F.
    Hoseini-Alfatemi, S. M.
    CELLULAR AND MOLECULAR BIOLOGY, 2015, 61 (07) : 110 - 118
  • [29] Fast method for quantum chemical calculations of large molecules with the approximation of the DFT Hamiltonian
    Anikin, N. A.
    Bugaenko, V. L.
    Kuz'minskii, M. B.
    Mendkovich, A. S.
    RUSSIAN CHEMICAL BULLETIN, 2014, 63 (02) : 346 - 349
  • [30] Large-scale ab initio quantum chemical calculations on biological systems
    Friesner, RA
    Dunietz, BD
    ACCOUNTS OF CHEMICAL RESEARCH, 2001, 34 (05) : 351 - 358