Computational Medicinal Chemistry for Drug Discovery by Patrick Bultinck, Hans De Winter, Wilfried Langenaeker, Jan

By Patrick Bultinck, Hans De Winter, Wilfried Langenaeker, Jan P. Tollenare

Provides semi-empirical, hybrid, and quantum chemical equipment and explores reactivity, molecular, and quantum-chemical descriptors in QSAR. perspectives pharmacophore discovery and using 3D pharmacophore types in 3D database looking out. reports vibrational round dichroism spectroscopy for the sterochemical characterization of chiral molecules.

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Derivation of class II force fields: I. Methodology and quantum force field for the alkyl functional group and alkane molecules. J Comput Chem 1994; 15:162–182. 10b. Hwang MJ, Stockfisch TP, Hagler AT. Derivation of class II force fields: 2. Derivation and characterization of a class II force field, CFF93, for the alkyl functional group and alkane molecules. J Am Chem Soc 1994; 116:2515–2525. 11a. Halgren TA. Merck molecular force field: I. Basis, form, scope, parameterization, and performance of MMFF94.

Thus, in principle, NDDO-based methods should give an improved description of long-range intra- and intermolecular Copyright © 2004 Taylor & Francis Group LLC 42 Bredow forces as they become important in large biomolecules. The NDDO Fock matrix becomes ! XX A X A B X B X 1 NDDO CNDO Fll ¼ Hll þ Pqk ðll j qkÞÀ ðlq j lkÞ þ Psr ðll j srÞ 2 q r B pA s k ! XX A X A B X B X 1 NDDO NDDO Flm ¼ Hlm þ Pqk ðlm j qkÞ À ðlq j mkÞ þ Psr ðlm j srÞ 2 q r B pA s k NDDO CNDO ¼ Hlr À 12 Flr A X B X m Pms ðlm j rsÞ ðl; m; q; at atom A; s; r at atom BÞ s ð48Þ with HNDDO including the additional interactions (l|VB|m).

Rotational isomerism: XI. Raman spectra of nbutane, 2-methylbutane, and 2,3-dimethylbutane. J Chem Phys 1974; 60:1540–1544. 38. Herrebout WA, van der Veken BJ, Wang A, Durig JR. Enthalpy difference between conformers of n-butane and the potential function governing conformational interchange. J Phys Chem 1995; 99:578–585. 39. Durig JR, Wang A, Beshir W, Little TS. Barrier to asymmetric internal-rotation, conformational stability, vibrational-spectra and assignments, and ab initio calculations of normal-butane-D0, normal-butane-D5 and normal-butane-D10.

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