Protein-Ligand Interactions / Methods and Principles in Medicinal Chemistry Bd.53 (PDF)
(Sprache: Englisch)
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...
development.
The first part provides a basic understanding of the factors governing protein-ligand...
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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 interactions, followed by a comparison of key experimental methods (calorimetry, surface plasmon resonance, NMR) used in generating interaction data. The second half of the book is devoted to insilico methods of modeling and predicting molecular recognition and binding, ranging from first principles-based to approximate ones. 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 analysis for both novices and experts.
development.
The first part provides a basic understanding of the factors governing protein-ligand interactions, followed by a comparison of key experimental methods (calorimetry, surface plasmon resonance, NMR) used in generating interaction data. The second half of the book is devoted to insilico methods of modeling and predicting molecular recognition and binding, ranging from first principles-based to approximate ones. 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 analysis for both novices and experts.
Inhaltsverzeichnis zu „Protein-Ligand Interactions / Methods and Principles in Medicinal Chemistry Bd.53 (PDF)“
PART I: BINDING THERMODYNAMICS Statistical Thermodynamics of Binding and Molecular Recognition Models Some Practical Rules for the Thermodynamic Optimization of Drug Candidates Enthalphy-Entropy Compensation as Deduced from Measurements of Temperature Dependence PART II: LEARNING FROM BIOPHYSICAL EXPERIMENTS Interaction Kinetic Data Generated by Surface Plasmon Resonance Biosensors and the Use of Kinetic Rate Constants in Lead Generation and Optimisation NMR Methods for the Determination of Protein-Ligand Interactions PART III: MODELING PROTEIN-LIGAND INTERACTIONS Polarizable Force Fields for Scoring Protein-Ligand Interactions Quantum Mechanics in Structure-Based Ligand Design Hydrophobic Association and Volume-Confined Water Molecules Implicit Solvent Models and Electrostatics in Molecular Recognition Ligand and Receptor Conformational Energies Free Energy Calculations in Drug Lead Optimization Scoring Functions for Protein-Ligand Interactions PART IV: CHALLENGES IN MOLECULAR RECOGNITION Druggability Prediction Embracing Protein Plasticity in Ligand Docking Prospects of Modulating Protein-Protein Interactions
Autoren-Porträt
Holger Gohlke is Professor of Pharmaceutical and Medicinal Chemistry at the Heinrich-Heine-University, Düsseldorf, Germany. He obtained his diploma in chemistry from the Technical University of Darmstadt and his PhD from Philipps-University, Marburg, working with Gerhard Klebe, where he developed the DrugScore and AFMoC approaches. He then did postdoctoral research at The Scripps Research Institute, La Jolla, USA, working with David Case on developing and evaluating computational biophysical methods to predict protein-protein interactions. After appointments as Assistant Professor at Goethe University Frankfurt and Professor at Christian-Albrechts-University, Kiel, he moved to Düsseldorf in 2009. He was awarded the 'Innovationspreis in Medizinischer und Pharmazeutischer Chemie' from the Gesellschaft Deutscher Chemiker and the Deutsche Pharmazeutische Gesellschaft, and the Hansch Award of the Cheminformatics and QSAR Society.
His current research focuses on the understanding, prediction, and modulation of interactions involving biological macromolecules from a theoretical perspective. His group applies and develops techniques grounded in bioinformatics, computational biology, and computational biophysics.
Bibliographische Angaben
- 2012, 1. Auflage, 339 Seiten, Englisch
- Herausgegeben: Holger Gohlke
- Verlag: Wiley-VCH GmbH
- ISBN-10: 3527645977
- ISBN-13: 9783527645978
- Erscheinungsdatum: 06.04.2012
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