Abstract
In addition to quantum mechanical calculations and simulations, discussed in the previous two chapters, there have been other modeling approaches that have had equal or often greater impact in industrial applications. Unlike the above two methods, which evaluate energy and then use this to describe the thermodynamics of processes, these non-energy-based methods are generally much more qualitative in nature.
This is a preview of subscription content, log in via an institution to check access.
Access this chapter
Tax calculation will be finalised at checkout
Purchases are for personal use only
Preview
Unable to display preview. Download preview PDF.
References
Andrea, T., and H. Kalayeh. 1991. J. Med. Chem. v. 34. p. 2824. Brunger, A.T., J. Kuriyan, and M. Karplus. 1987. Science. 235, 458.
Case, D., J. Wiley, and Chichester. 1998. NMR refinement. Encyclopedia of Computational Chemistry. P.v.R. Schleyer (ed.). p. 1866.
Cramer, R.D., D.E. Patterson, and J.D. Bunce. 1988. J. Amer. Chem. Soc. v. 110. p. 5959.
Crippen, G. 1999. J. Comp. Chem. v. 20. p. 1577.
Crippen, G.M., and T.F. Havel. 1988. Distance Geometry and Molecular Conformations. Research Studies Press. Wiley. New York.
Ferrin, T.E., and T.E. Klein. 1998. Computer graphics and molecular modeling. Encyclopedia of Computational Chemistry. P.v.R. Schleyer (ed.). J. Wiley. Chichester. p. 463.
Hammett, L.P. 1935. Chem. Rev. v. 17. 125.
Hansch, C. 1971. Drug Design,E.J. Ariens (ed.). Academic Press. New York. vol. 1, chapter 2.
Katrizky, A., V. Lobanov, and M. Karelson. 1995. Chem. Soc. Rev. v. 24. 279.
Kowalski, B. (ed.). 1984. Chemometrics—Mathematics and Statistics in Chemistry. D. Reidel Publishing Co. Dordecht.
Joliffe, I.T. 1986. Principal Component Analysis. Springer-Verlag. New York. Kramer, B., G. Metz, M. Rarey, and T. Lengauer. 1999. Med. Chem. Res. 9. 463.
Kick, E.M., E.M.D.C. Roe, A.G. Skillman, G.C. Liu, T.J.A. Ewing, Y.X. Sun, I.D. Kuntz, and J.A. Ellman. 1997. Chemistry and Biology. 4. 297.
Langridge, R., T.E. Ferrin, I.D. Kuntz, and M.L. Connolly. 1981. Science. 211. p. 611. Rao, M.S., and A.J. Olson. 1999. Proteins—Structure, Function and Genetics.34. 173. Zou, X.Q., Y.X. Sun, and I.D. Kuntz. 1999. J. Amer. Chem. Soc. 121. 8033.
Thayer, A.M. 2000. Bioinformatics for the masses. Chem. Eng. News. 19.
Rights and permissions
Copyright information
© 2002 Springer Science+Business Media Dordrecht
About this chapter
Cite this chapter
Kollman, P.A. (2002). Science: Information Technologies. In: Applying Molecular and Materials Modeling. Springer, Dordrecht. https://doi.org/10.1007/978-94-017-0765-7_4
Download citation
DOI: https://doi.org/10.1007/978-94-017-0765-7_4
Publisher Name: Springer, Dordrecht
Print ISBN: 978-90-481-6134-8
Online ISBN: 978-94-017-0765-7
eBook Packages: Springer Book Archive