Structure and energy of nucleic acid base-amino acid complexes: 1. 1-methyl-uracil-acrylamide

被引:18
作者
Galetich, I
Kosevich, M
Shelkovsky, V
Stepanian, SG
Blagoi, YP
Adamowicz, L [1 ]
机构
[1] Univ Arizona, Dept Chem, Tucson, AZ 85721 USA
[2] Ukrainian Acad Sci, Inst Low Temp Phys & Engn, UA-310164 Kharkov, Ukraine
关键词
amino acid; 1-methyl-uracil-acrylamide;
D O I
10.1016/S0022-2860(98)00756-X
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
The temperature-dependent field ionization mass spectrometry method was applied to determine the interaction energy between 1-methyluracil and acrylamide, which mimics the side chains of the natural aminoacids Asparagine and Glutamine. The experimental enthalpy of formation of 1-methyluracil-acrylamide dimer derived from Vant-Hoff plots is -40.6 +/- 4.2 kJ mol(-1). Two equilibrium geometry configurations of the 1-methyluracil-acrylamide dimer stabilized by intermolecular NH ... O H-bonds were found via quantum-chemical calculations at the DFT/B3LYP/6-31++G** and MP2/6-31+G* levels of theory. The two methods yielded similar interaction energies for the two configurations, which are in good agreement with the experimental result. (C) 1999 Elsevier Science B.V. All rights reserved.
引用
收藏
页码:155 / 162
页数:8
相关论文
共 18 条
[1]   STRUCTURE OF THE REPRESSOR OPERATOR COMPLEX OF BACTERIOPHAGE 434 [J].
ANDERSON, JE ;
PTASHNE, M ;
HARRISON, SC .
NATURE, 1987, 326 (6116) :846-852
[2]   DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR [J].
BECKE, AD .
PHYSICAL REVIEW A, 1988, 38 (06) :3098-3100
[3]  
Beckey H. D., 1977, PRINCIPLES FIELD ION
[4]   MOLLER-PLESSET THEORY FOR ATOMIC GROUND-STATE ENERGIES [J].
BINKLEY, JS ;
POPLE, JA .
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1975, 9 (02) :229-236
[5]  
FRISCH M, 1994, GAUSSIAN 94
[6]  
HELENE C, 1982, PROG BIOPHYS MOL BIO, V39, P68
[7]  
KOROL EN, 1978, PHYSICAL PRINCIPLES
[8]   DEVELOPMENT OF THE COLLE-SALVETTI CORRELATION-ENERGY FORMULA INTO A FUNCTIONAL OF THE ELECTRON-DENSITY [J].
LEE, CT ;
YANG, WT ;
PARR, RG .
PHYSICAL REVIEW B, 1988, 37 (02) :785-789
[9]  
POLTEV VI, 1995, MOL BIOL+, V29, P220
[10]  
SMOL'YANINOVA T I, 1985, Molekulyarnaya Biologiya (Moscow), V19, P992