Download Quantum Medicinal Chemistry (Methods and Principles in by Paolo Carloni, Frank Alber, Raimund Mannhold, Hugo Kubinyi, PDF

By Paolo Carloni, Frank Alber, Raimund Mannhold, Hugo Kubinyi, Gerd Folkers

Computational equipment are reworking the paintings of chemical and pharmaceutical laboratories. more and more speedier and extra special simulation algorithms have made quantum chemistry a precious instrument within the look for lively ingredients. Written by means of a group of major overseas quantum chemists, this publication is geared toward either newbies in addition to skilled clients of quantum chemical equipment. All favourite quantum chemical tools are handled right here, together with Density practical conception, quantum and molecular mechanical ways. a number of examples illustrate using those tools for facing difficulties in pharmaceutical perform, even if the research of inhibitor binding, determining the outside load of lively components or deriving molecular descriptors utilizing quantum chemical instruments. For someone striving to stick forward during this swiftly evolving box.

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7 References 1 P. Hohenberg, W. Kohn, Phys. 2 3 4 5 Rev. B 1964, 136, 864–871. W. Kohn, L. J. Sham, Phys. Rev. A 1965, 140, 1133–1138. W. Kohn, P. Vashista, in: Theory of the Inhomogeneous Electron Gas, N. H. March, S. Lundqvist (eds), Plenum, New York, 1983. R. G. Parr, W. Yang, DensityFunctional Theory of Atoms and Molecules, Oxford University Press, New York, 1989. R. M. Dreizler, E. K. U. Gross, Density-Functional Theory, Springer, Berlin, 1990. 6 W. Kohn, Rev. Mod. Phys. 1999, 71, 1253–1266.

Kohn, L. J. Sham, Phys. Rev. A 1965, 140, 1133–1138. W. Kohn, P. Vashista, in: Theory of the Inhomogeneous Electron Gas, N. H. March, S. Lundqvist (eds), Plenum, New York, 1983. R. G. Parr, W. Yang, DensityFunctional Theory of Atoms and Molecules, Oxford University Press, New York, 1989. R. M. Dreizler, E. K. U. Gross, Density-Functional Theory, Springer, Berlin, 1990. 6 W. Kohn, Rev. Mod. Phys. 1999, 71, 1253–1266. 7 J. K. Labanowski J. Andzelm, Density Functional Methods in Chemistry, Springer, Heidelberg, 1991.

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