A TECHNIQUE FOR ANALYZING MOLECULAR ELECTROSTATIC POTENTIAL-ENERGY (MEP) CALCULATED AT A MOLECULAR VANDERWAAL DOT SURFACE AND RELATING THIS ENERGY SURFACE TO BIOLOGICAL-ACTIVITY IN POTENTIAL-DRUG COMPOUNDS

被引:0
|
作者
CHABALOWSKI, CF
DANAHER, EB
MARTIN, YC
RYS, J
SANATHANAN, L
机构
[1] ABBOTT LABS,ABBOTT PK,IL 60064
[2] CIBA GEIGY CORP,SUMMIT,NJ 07901
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:45 / MEDI
相关论文
共 50 条
  • [1] POTENTIAL-ENERGY SURFACE AND MOLECULAR REACTION DYNAMICS
    SATHYAMURTHY, N
    JOSEPH, T
    JOURNAL OF CHEMICAL EDUCATION, 1984, 61 (11) : 968 - 971
  • [2] A revised potential-energy surface for molecular mechanics studies of carbohydrates
    Ha, Sookhee N.
    Giammona, Ann
    Field, Martin
    Brady, John W.
    CARBOHYDRATE RESEARCH, 1988, 180 (02) : 207 - 221
  • [4] ABINITIO STUDY OF THE MOLECULAR-STRUCTURE AND POTENTIAL-ENERGY SURFACE OF DISILOXANE
    KOPUT, J
    CHEMICAL PHYSICS, 1990, 148 (2-3) : 299 - 308
  • [5] POTENTIAL-ENERGY SURFACE OF THE HO2 MOLECULAR-SYSTEM
    MELIUS, CF
    BLINT, RJ
    CHEMICAL PHYSICS LETTERS, 1979, 64 (01) : 183 - 189
  • [6] Sensitivity of molecular dynamics unimolecular rate calculations to defects in the potential-energy surface
    Shen, DL
    Pritchard, HO
    JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, 1996, 92 (08): : 1297 - 1304
  • [7] DETERMINATION OF MOLECULAR PACKING IN CRYSTALS OF BIOLOGICAL MODEL COMPOUNDS BY MEANS OF POTENTIAL-ENERGY CALCULATIONS
    COIRO, VM
    GIACOMELLO, P
    GIGLIO, E
    QUAGLIATA, C
    ACTA VITAMINOLOGICA ET ENZYMOLOGICA, 1972, 26 (5-6) : 207 - 207
  • [8] THE HCO POTENTIAL-ENERGY SURFACE - PROBES USING MOLECULAR-SCATTERING AND PHOTODISSOCIATION
    HOUSTON, PL
    MCBANE, G
    LOISON, JC
    NEYER, D
    KABLE, S
    BURAK, I
    GOLDFIELD, E
    SCHATZ, G
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1992, 203 : 32 - PHYS
  • [9] The search for stationary points on a quantum mechanical/molecular mechanical potential-energy surface
    Xavier Prat-Resina
    Mireia Garcia-Viloca
    Gerald Monard
    Angels González-Lafont
    José M. Lluch
    Josep Maria Bofill
    Josep Maria Anglada
    Theoretical Chemistry Accounts, 2002, 107 : 147 - 153
  • [10] The search for stationary points on a quantum mechanical/molecular mechanical potential-energy surface
    Prat-Resina, X
    Garcia-Viloca, M
    Monard, G
    González-Lafont, A
    Lluch, JM
    Bofill, JM
    Anglada, JM
    THEORETICAL CHEMISTRY ACCOUNTS, 2002, 107 (03) : 147 - 153