Quantum medicinal chemistry /
Computational methods are transforming the work of chemical and pharmaceutical laboratories. Increasingly faster and more exact simulation algorithms have made quantum chemistry a valuable tool in the search for active substances. Written by a team of leading international quantum chemists, this boo...
| Other Authors: | , , |
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| Format: | Book |
| Language: | English |
| Published: |
Weinheim :
Wiley-VCH,
c2003
Weinheim : ©2003 |
| Series: | Methods and principles in medicinal chemistry ;
v. 17 Methods and principles in medicinal chemistry ; v. 17 Methods and principles in medicinal chemistry v. 17 Methods and principles in medicinal chemistry |
| Subjects: |
Table of Contents:
- 1 Advances in Density-functional-based Modeling Techniques - Recent Extensions of the Car-Parrinello Approach / Daniel Sebastiani and Ursula Rothlisberger
- 2. Density-functional Theory Applications in Computational Medicinal Chemistry / Andrea Cavalli, Gerd Folkers, Maurizio Recanatini and Leonardo Scapozza
- 3. Applications of Car-Parrinello Molecular Dynamics in Biochemistry - Binding of Ligands in Myoglobin / Carme Rovira
- 4. Density-functional Theory in Drug Design - the Chemistry of the Anti-tumor Drug Cisplatin and Photoactive Psoralen Compounds / Johan Raber, Jorge Liano and Leif A. Eriksson
- 5. Ab Initio Methods in the Study of Reaction Mechanisms - Their Role and Perspectives in Medicinal Chemistry / Mikael Perakyla
- 6. Quantum-mechanical/Molecular-mechanical Methods in Medicinal Chemistry / Francesca Perruccio, Lars Ridder and Adrian J. Mulholland
- 7. Atoms in Medicinal Chemistry / Richard F. W. Bader, Cherif F. Matta and Fernando J. Martin
- 8. The Use of the Molecular Electrostatic Potential in Medicin Chemistry / Jane S. Murray and Peter Politzer
- 9. Applications of Quantum Chemical Methods in Drug Design / Hans-Dieter Holtje and Monika Holtje.
- Advances in density-functional-based modeling techniques - recent extensions of the Car-Parrinello approach / Daniel Sebastiani, Ursula Röthlisberger
- Density-functional theory applications in computational medicinal chemistry / Andrea Cavalli ... [et al.]
- Applications of Car-Parrinello molecular dynamics in biochemistry - binding of ligands in myoglobin / Carme Rovira
- Density-functional theory in drug design - the chemistry of the anti-tumor drug cisplatin and phototactive psoralen compounds / Johan Raber ... [et al.]
- Advances in density-functional-based modeling techniques
- recent extensions of the Car-Parrinello approach / Daniel Sebastiani, Ursula Röthlisberger
- Density-functional theory applications in computational medicinal chemistry / Andrea Cavalli [and others]
- Applications of Car-Parrinello molecular dynamics in biochemistry
- binding of ligands in myoglobin / Carme Rovira
- Density-functional theory in drug design
- the chemistry of the anti-tumor drug cisplatin and phototactive psoralen compounds / Johan Raber [and others]