Get Quantum Medicinal Chemistry (Methods and Principles in PDF

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

ISBN-10: 3527304568

ISBN-13: 9783527304561

ISBN-10: 3527605304

ISBN-13: 9783527605309

Computational equipment are reworking the paintings of chemical and pharmaceutical laboratories. more and more swifter and extra specified simulation algorithms have made quantum chemistry a invaluable software within the look for energetic substances.Written through a group of top overseas quantum chemists, this ebook is geared toward either rookies in addition to skilled clients of quantum chemical tools. All conventional quantum chemical equipment are handled right here, together with Density sensible thought, quantum and molecular mechanical methods. various examples illustrate using those equipment for facing difficulties in pharmaceutical perform, even if the learn of inhibitor binding, deciding on the skin load of energetic ingredients or deriving molecular descriptors utilizing quantum chemical tools.For somebody striving to stick forward during this speedily evolving box.

Show description

Read or Download Quantum Medicinal Chemistry (Methods and Principles in Medicinal Chemistry) PDF

Similar physical & theoretical books

Johann Gasteiger's Handbook Chemoinformatics PDF

Overlaying the applying of computer-aided ways to chemical difficulties, equivalent to structural databases, spectra interpretation, predicting chemical houses and molecular shapes, this four-volume paintings presents either beginners and complicated clients in addition to academics with a profound and finished review of this more and more very important box.

Molecules and radiation : an introduction to modern by Jeffrey I. Steinfeld PDF

This unified therapy introduces upper-level undergraduates and graduate scholars to the thoughts and strategies of recent molecular spectroscopy and their purposes to quantum electronics, lasers, and similar optical phenomena. beginning with a evaluation of the prerequisite quantum mechanical historical past, the textual content examines atomic spectra and diatomic molecules, together with the rotation and vibration of diatomic molecules and their digital spectra.

Download PDF by Gregory Jerkiewicz, Manuel P. Soriaga, Kohei Uosaka, Andrzej: Solid-Liquid Electrochemical Interfaces

Content material: From electrochemistry to molecular-level learn at the solid-liquid electrochemical interface : an outline / Gregory Jerkiewicz -- Molecular dynamics simulation of interfacial electrochemical methods : electrical double layer screening / Michael R. Philpott and James N. Glosli -- desktop simulation of the constitution and dynamics of water close to steel surfaces / E.

Additional info for Quantum Medicinal Chemistry (Methods and Principles in Medicinal Chemistry)

Sample text

Krüger, W. F. van Gunsteren, J. Phys. Chem. A 1999, 103, 3596. 86 W. D. Cornell, P. Cieplak, C. I. Bayly, K. M. Gould, K. M. Merz, D. M. Ferguson, G. L. Seibel, U. C. Singh, P. K. Weiner, P. A. Kollmann, J. Am. Chem. Soc. 1995, 117, 5179. 87 P. Hünenberger, J. Chem. Phys. 2000, 23, 10464. 88 A. D. Becke, Phys. Rev. A 1988, 38, 3098. 89a C. Lee, W. Yang, R. G. Parr, Phys. Rev. B 1988, 37, 785. 89b H. J. Derendsen, J. P. M. Postma, W. F. von Gunsteren, J. Hertmans in Intermolecular Forces, B. Pullman (ed) Dordrecht, 1981.

Non Cryst. Solids 2002, 956, 156. A. Alavi, J. Kohanoff, M. Parrinello, D. Frenkel, Phys. Rev. Lett. 1994, 73, 2599. J. VandeVondele, A. DeVita, Phys. Rev. B 1999, 60, 13241. L. Verlet, Phys. Rev. 1967, 159, 98. W. C. Swope, H. C. Andersen, P. H. Berens, K. R. Wilson, J. Chem. Phys. 1982, 76, 637. H. C. Andersen, J. Chem. Phys. 1980, 72, 2384. S. Nosé, Mol. Phys. 1984, 52, 255. W. G. Hoover, Phys. Rev. Lett. 1985, 31, 1695. S. Melchionna, G. Ciccotti, B. L. Holian, Phys. Rev. 1993, 78, 533. M. Parrinello, A.

B 1999, 60, 13241. L. Verlet, Phys. Rev. 1967, 159, 98. W. C. Swope, H. C. Andersen, P. H. Berens, K. R. Wilson, J. Chem. Phys. 1982, 76, 637. H. C. Andersen, J. Chem. Phys. 1980, 72, 2384. S. Nosé, Mol. Phys. 1984, 52, 255. W. G. Hoover, Phys. Rev. Lett. 1985, 31, 1695. S. Melchionna, G. Ciccotti, B. L. Holian, Phys. Rev. 1993, 78, 533. M. Parrinello, A. Rahman, Phys. Rev. Lett. 1980, 45, 1196. P. Focher, G. L. Chiarotti, M. Bernasconi, E. Tosatti, M. Parrinello, Europhys. Lett. 1994, 26, 345.

Download PDF sample

Quantum Medicinal Chemistry (Methods and Principles in Medicinal Chemistry) by Paolo Carloni, Frank Alber, Raimund Mannhold, Hugo Kubinyi, Gerd Folkers


by Daniel
4.0

Rated 4.13 of 5 – based on 11 votes