CONFORMATIONAL-ANALYSIS OF CHARGED FLEXIBLE MOLECULES IN WATER BY APPLICATION OF A NEW KARPLUS EQUATION COMBINED WITH MM2 COMPUTATIONS - CONFORMATIONS OF CARNITINE AND ACETYLCARNITINE

被引:64
作者
COLUCCI, WJ [1 ]
GANDOUR, RD [1 ]
MOOBERRY, EA [1 ]
机构
[1] LOUISIANA STATE UNIV,DEPT CHEM,BATON ROUGE,LA 70803
关键词
D O I
10.1021/ja00283a001
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
引用
收藏
页码:7141 / 7147
页数:7
相关论文
共 39 条
[1]   H-1 AND C-13 NMR-STUDIES ON DL-CARNITINE HYDROCHLORIDE IN D2O [J].
AGOSTINI, G ;
COLETTA, F ;
GAMBARO, A .
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 1979, 35 (07) :733-737
[2]   CONFORMATIONAL-ANALYSIS .130. MM2 - HYDROCARBON FORCE-FIELD UTILIZING V1 AND V2 TORSIONAL TERMS [J].
ALLINGER, NL .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1977, 99 (25) :8127-8134
[3]  
[Anonymous], 1976, ADV PHYS ORG CHEM
[4]   SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .21. SMALL SPLIT-VALENCE BASIS-SETS FOR 1ST-ROW ELEMENTS [J].
BINKLEY, JS ;
POPLE, JA ;
HEHRE, WJ .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1980, 102 (03) :939-947
[5]  
BINKLEY JS, 1980, QCPE
[6]  
BYSTROV VF, 1976, PROGR NMR SPECTROSCO, V10, P41
[7]   ANALYSIS OF NMR SPECTRA BY LEAST SQUARES [J].
CASTELLANO, S ;
BOTHNERB.AA .
JOURNAL OF CHEMICAL PHYSICS, 1964, 41 (12) :3863-+
[8]   AN EQUATION UTILIZING EMPIRICALLY DERIVED SUBSTITUENT CONSTANTS FOR THE PREDICTION OF VICINAL COUPLING-CONSTANTS IN SUBSTITUTED ETHANES [J].
COLUCCI, WJ ;
JUNGK, SJ ;
GANDOUR, RD .
MAGNETIC RESONANCE IN CHEMISTRY, 1985, 23 (05) :335-343
[9]   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
[10]   PROTON MAGNETIC RESONANCE SPECTRUM AND CONFORMATION OF ACETYLCHOLINE [J].
CULVENOR, CC ;
HAM, NS .
CHEMICAL COMMUNICATIONS, 1966, (15) :537-+