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