Download e-book for iPad: 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

ISBN-10: 0824747747

ISBN-13: 9780824747749

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

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The van der Waals potentials and crystal data for aliphatic and aromatic hydrocarbons. J Am Chem Soc 1989; 111:8576–8582. 9c. Lii JH, Allinger NL. Molecular mechanics. The MM3 force field for hydrocarbons: 2. Vibrational frequencies and thermodynamics. J Am Chem Soc 1989; 111:8566– 8575. 10a. Maple JR, Hwang M-J, Stockfish TP, Dinur U, Waldman M, Ewig CS, Hagler AT. 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.

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. J Comput Chem 1996; 17:490–519. 11b. Halgren TA, Merck molecular force field: II. MMFF94 van der Waals and electrostatic parameters for intermolecular interactions.

Com. 30. Nicklaus MC. Conformational energies calculated by the molecular mechanics program CHARMm. J Comput Chem 1997; 18:1056–1060. 31. Jorgensen WL, Maxwell DS, Tirado-Rives J. Development and testing of the OPLS allatom force field on conformational energetics and properties of organic liquids. J Am Chem Soc 1996; 118:11225–11236. 32. Tripos Inc. com. 33. , Van Opdenbosch N. 2 force field. J Comput Chem 1989; 10:982–1012. 34. Gundertofte K, Palm J, Pettersson I, Stamvik A. 21, and ChemX) and semiempirical (AM1 and PM3) methods.

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


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