M. Rami Reddy / Mark D. Erion (Hgg.)

Free Energy Calculations in Rational Drug Design

Herausgegeben:Reddy, M. Rami; Erion, Mark D.

• Gebundenes Buch

Produktbeschreibung

Free energy calculations represent the most accurate computational method available for predicting enzyme inhibitor binding affinities. Advances in computer power in the 1990s enabled the practical application of these calculations in rationale drug design. This book represents the first comprehensive review of this growing area of research and covers the basic theory underlying the method, numerous state of the art strategies designed to improve throughput and dozen examples wherein free energy calculations were used to design and evaluate potential drug candidates.

---

Hinweis: Dieser Artikel kann nur an eine deutsche Lieferadresse ausgeliefert werden.

Produktdetails

• Verlag: Springer / Springer US / Springer, Berlin
• Artikelnr. des Verlages: 978-0-306-46676-2
• 2001
• Seitenzahl: 420
• Erscheinungstermin: 31. Dezember 2001
• Englisch
• Abmessung: 241mm x 160mm x 31mm
• Gewicht: 789g
• ISBN-13: 9780306466762
• ISBN-10: 0306466767
• Artikelnr.: 21915890

Inhaltsangabe

1. Historical Overview and Future Challenges; J.A. McCammon. Section One:
Theory. 2. Free Energy Calculations: Methods for Estimating Ligand Binding
Affinities; D.A. Pearlman. 3. Molecular Mechanics Force Field Development
and Applications; P.M. Todebush, J.P. Bowen. Section Two: Molecular
Properties. 4. Solvation Thermodynamics and the Treatment of Equilibrium
and Nonequilibrium Solvation Effects by Models Based on Collective Solvent
Coordinates; C.J. Cramer, D.G. Truhlar. 5. Relative Solvation Free Energies
Calculated Using Explicit Solvent; A. Agarwal, et al. 6. Tautomerism and
Ionisation Studies Using Free Energy Methods; G.A. Worth, P.M. King.
Section Three: Ligand Binding. 7. Free Energy Calculations on
Enzyme-Inhibitor Complexes: Studies of Thermolysin and Rhizopus Pepsin;
B.G. Rao. 8. Free Energy Calculations on DNA: Ligand Complexes; S.B. Singh,
P.A. Kollman. Section Four: Ligand Design and Analysis. 9. The Linear
Interaction Energy Method for Computation of Ligand Binding Affinities; J.
Åqvist, J. Marelius. 10. New Free Energy Based Methods for Ligand Binding
from Detailed Structure-Function to Multiple-Ligand Screening; S. Banba, et
al. 11. Ligand Interaction Scanning Using Free Energy Calculations; M.D.
Erion, M.R. Reddy. 12. MM-PBSA Applied to Computer-Assisted Ligand Design;
B. Kuhn, et al. 13. Reaction Free Energy Profiles Using Free Energy
Perturbation and Coordinate Coupling Methodologies: Analysis of the
Dihydrofolate Reductase Catalytic Mechanism; U.C. Singh, et al. Section
Five: Drug Design Case Studies. 14. Fructose 1,6-Bisphosphatase: Use of
Free Energy Calculations in the Design and Optimization of AMP Mimetics;
M.R. Reddy, M.D. Erion. 15. COX-2, SRC SH2 Domain, HIV Reverse
Transcriptase, and Thrombin: Computational Approaches to Protein-Ligand
Binding; W.L. Jorgensen, et al. 16. HIV-1 Protease: Structure-Based Drug
Design Using the Free Energy Perturbation Approach; M.R. Reddy, K. Appelt.
17. Thymidylate Synthase: Free Energy Calculations for Estimating Inhibitor
Binding Affinities; T.-S. Lee, P.A. Kollman. 18. Dihydrofolate Reductase:
Free Energy Calculations for the Design of Mechanism-Based Inhibitors;
J.E. Gready, P.L. Cummins. 19. Adenosine Deaminase: Calculation of Relative
Hydration Free Energy Differences; M.D. Erion, M.R. Reddy. Index.

Rezensionen

`Free Energy Calculations in Rational Drug Design is an impressive volume. It should be a good reference for those interested in applications.The book should be included in any academic or industrial library. Its cost is easily justified.'
Journal of Medicinal Chemistry, 46:11 (2003)

`Free Energy Calculations in Rational Drug Design is an impressive volume. It should be a good reference for those interested in applications.The book should be included in any academic or industrial library. Its cost is easily justified.'
Journal of Medicinal Chemistry, 46:11 (2003)