Protein-ligand interactions

Innovative and forward-looking, this volume focuses on recent achievements inthis 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.With the content relevant for all drug classes and therapeutic fields, this is an inspiring and often-consulted guide to the complexity of protein-ligand interaction modeling and analysisfor both novices and experts. INDICE: PART I: BINDING THERMODYNAMICSStatistical Thermodynamics of Binding and Molecular Recognition ModelsSome Practical Rules for the Thermodynamic Optimization of Drug CandidatesEnthalphy-Entropy Compensation as Deduced from Measurements of Temperature DependencePART II: LEARNING FROM BIOPHYSICAL EXPERIMENTSInteraction Kinetic Data Generated by Surface Plasmon Resonance Biosensors and the Use of Kinetic Rate Constants in Lead Generation and OptimisationNMRMethods for the Determination of Protein-Ligand InteractionsPART III: MODELING PROTEIN-LIGAND INTERACTIONSPolarizable Force Fields for Scoring Protein-Ligand InteractionsQuantum Mechanics in Structure-Based Ligand DesignHydrophobic Association and Volume-Confined Water MoleculesImplicit Solvent Models and Electrostatics in Molecular RecognitionLigand and Receptor Conformational EnergiesFree Energy Calculations in Drug Lead OptimizationScoring Functions for Protein-Ligand InteractionsPART IV: CHALLENGES IN MOLECULAR RECOGNITIONDruggability PredictionEmbracing Protein Plasticity in Ligand DockingProspects of Modulating Protein-Protein Interactions

• ISBN: 978-3-527-32966-3
• Editorial: Wiley-VCH
• Encuadernacion: Cartoné
• Páginas: 360
• Fecha Publicación: 18/04/2012
• Nº Volúmenes: 1
• Idioma: Inglés