Protein-ligand interactions /

• Άλλοι συγγραφείς: Gohlke, Holger
• Μορφή: Ηλ. βιβλίο
• Γλώσσα: English
• Έκδοση: Weinheim : Wiley-VCH, [2012]
• Σειρά: Methods and principles in medicinal chemistry ; v. 53.
• Θέματα: Proteins.; Ligands (Biochemistry); Ligand binding (Biochemistry); Drugs > Structure-activity relationships.; MEDICAL > Drug Guides.; MEDICAL > Nursing > Pharmacology.; MEDICAL > Pharmacology.; MEDICAL > Pharmacy.; Electronic books.

 Innovative and forward-looking, this volume focuses on recent achievements in this rapidly progressing field and looks at future potential for development. The first part provides a basic understanding of the factors governing protein-ligand interaction, followed by a comparison of the four key experimental methods (calorimetry, surface plasmon resonance, NMR and X-ray crystallography) used in generating interaction data. The second half of the book is devoted to in-silico methods of modeling and predicting molecular recognition and binding. Here, as elsewhere in the book, emphasis is placed on novel approaches and recent improvements to established methods. The final part looks at unresolved challenges, and the strategies to address them. 

 Protein-Ligand Interactions; Contents; List of Contributors; Preface; A Personal Foreword; Part I: Binding Thermodynamics; 1 Statistical Thermodynamics of Binding and Molecular Recognition Models; 1.1 Introductory Remarks; 1.2 The Binding Constant and Free Energy; 1.3 A Statistical Mechanical Treatment of Binding; 1.3.1 Binding in a Square Well Potential; 1.3.2 Binding in a Harmonic Potential; 1.4 Strategies for Calculating Binding Free Energies; 1.4.1 Direct Association Simulations; 1.4.2 The Quasi-Harmonic Approximation; 1.4.3 Estimation of Entropy Contributions to Binding.