DETERMINATION OF NET ATOMIC CHARGES USING A MODIFIED PARTIAL EQUALIZATION OF ORBITAL ELECTRONEGATIVITY METHOD .2. APPLICATION TO IONIC AND AROMATIC-MOLECULES AS MODELS FOR POLYPEPTIDES

被引:91
作者
NO, KT
GRANT, JA
JHON, MS
SCHERAGA, HA
机构
[1] CORNELL UNIV,BAKER LAB CHEM,ITHACA,NY 14853
[2] KOREA ADV INST SCI & TECHNOL,DEPT CHEM,SEOUL 131,SOUTH KOREA
关键词
D O I
10.1021/j100374a067
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
To finalize a scheme intended to calculate directly approximate charge distributions for proteins, parameters for a modified PEOE method are obtained for both ionic and aromatic functional groups. For ionic groups, the electrostatic potentials of several ionic molecules (computed with the 6-31G** basis set) are used as constraints; for aromatic groups, the experimental gas-phase dipole and quadrupole moments of several aromatic molecules are used as constraints. The electrostatic potentials calculated with the modified PEOE point charges of ionic molecules are quite close to the ab initio electrostatic potential surfaces, and the dipole and quadrupole moments calculated with the modified PEOE charges of aromatic molecules agree well with experimental data. The method enables the charge distribution, described as a set of atom-centered monopoles, to be calculated directly. This avoids assumptions concerning transferability of charges from small model compounds and describes in an approximate fashion the redistribution of charge upon assembly of amino acid residues into polypeptide molecules. The computational requirements for the procedure are negligible. © 1990 American Chemical Society.
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页码:4740 / 4746
页数:7
相关论文
共 27 条
[1]  
ABRAHAM RJ, 1987, J COMPUT CHEM, V9, P288
[2]   MICROWAVE SPECTRUM POTENTIAL BARRIER OF INTERNAL ROTATION DIPOLAR MOMENT AND QUADRUPOLAR COUPLING CONSTANTS OF N-METHYLPYRROL [J].
ARNOLD, W ;
DREIZLER, H ;
RUDOLPH, HD .
ZEITSCHRIFT FUR NATURFORSCHUNG PART A-ASTROPHYSIK PHYSIK UND PHYSIKALISCHE CHEMIE, 1968, A 23 (02) :301-&
[3]  
BOTTCHER CJF, 1973, THEORY POLARIZATION, V6
[4]   REPRESENTATION OF THE MOLECULAR ELECTROSTATIC POTENTIAL BY A NET ATOMIC CHARGE MODEL [J].
COX, SR ;
WILLIAMS, DE .
JOURNAL OF COMPUTATIONAL CHEMISTRY, 1981, 2 (03) :304-323
[5]  
Debye P., 1929, POLAR MOL
[6]  
DREIZLER H, 1970, Z NATURFORSCH PT A, VA 25, P25
[7]  
FRISCH MJ, 1984, GAUSSIAN 86
[8]   ITERATIVE PARTIAL EQUALIZATION OF ORBITAL ELECTRONEGATIVITY - A RAPID ACCESS TO ATOMIC CHARGES [J].
GASTEIGER, J ;
MARSILI, M .
TETRAHEDRON, 1980, 36 (22) :3219-3228
[9]   MICROWAVE SPECTRA AND STRUCTURES OF ISOTHIAZOLE 1,2,4-OXADIAZOLE AND IMIDAZOLE [J].
GRIFFITHS, JH ;
WARDLEY, A ;
WILLIAMS, VE ;
OWEN, NL ;
SHERIDAN, J .
NATURE, 1967, 216 (5122) :1301-+
[10]   A PROPOSED SIMPLIFICATION IN THE PROCEDURE FOR COMPUTING ELECTRIC DIPOLE MOMENTS [J].
GUGGENHEIM, EA .
TRANSACTIONS OF THE FARADAY SOCIETY, 1949, 45 (08) :714-720