Conformational analysis of charged flexible molecules in water by application of a new Karplus equation combined with MM2 computations: conformations of carnitine …

…, RD Gandour, EA Mooberry

Index: Colucci, William J.; Gandour, Richard D.; Mooberry, Edward A. Journal of the American Chemical Society, 1986 , vol. 108, # 23 p. 7141 - 7147

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Citation Number: 45

Abstract

Abstract: The solution conformations of carnitine and acetylcarnitine in D 2 0 are estimated from high-resolution'H NMR coupling data. Conformations and populations of conformers are calculated from vicinal coupling constants by employing a new Karplus relationship with empirically derived substituent constants (Colucci, WJ; Jungk, SJ; Gandour, RD Magn. Reson. Chem. 1985, 23, 335-343). For this study, substituent constants are assigned for ...