Crystallographic and Modeling Methods in Molecular Design

ISBN-13: 9781461279877 / Angielski / Miękka / 2011 / 269 str.

Charles E. Bugg; Steven E. Ealick

Opis

This book contains the papers that were presented at the "Crystallo graphic and Modeling Methods in Molecular Design Symposium" in Gulf Shores, Alabama, April 30 to May 3, 1989. During the past few years, there has been a burst of activity in this area, especially related to drug design and protein engineering projects. The purpose of the symposium and this book is to provide an up-to date review of the most recent experimental and theoretical approaches that are being used for molecular design. The book covers several re cent examples of approaches for using crystallography in conjunction with forefront modeling methods for guiding the development of en zyme inhibitors and of peptides and proteins with modified biological and physical properties. In addition, this book contains discussions of new approaches for combining crystallographic data and advanced computational techniques for aiding in the design of enzyme inhibitors and other compounds that bind to selected biological targets. This book is therefore of interest not only to molecular biologists and biochem ists, but is stimulating reading for anyone involved in structural biol ogy, pharmaceutical chemistry, enzymology, protein engineering, and biotechnology. The meeting was the third in a series of symposia initiated and spon sored by the Department of Biochemistry, University of Alabama at Birmingham."

Spis treści

Inhibitor Binding to Thymidylate Synthase Is Mediated by Different Structural Determinants than Those That Promote Tight Binding to Dihydrofolate Reductase.- Crystallographic and Pharmacological Studies of Antiviral Agents Against Human Rhinovirus.- Structural Studies of Elastase-Inhibitor Complexes with ?-Lactams.- Design of Purine Nucleoside Phosphorylase Inhibitors Using X-Ray Crystallography.- The Potential Role of Solvation in the Dihydrofolate Reductase Species Selectivity of Trimethoprim.- Crystallographic and Genetic Approaches Toward the Design of Proteins of Enhanced Thermostability.- Stability of Folded Conformations by Computer Simulation: Methods and Some Applications.- The Use of Molecular Dynamics and Free Energy Perturbation Approaches in Simulating the Properties of Macromolecules and Their Binding to Ligands.- Molecular Recognition of DNA Minor Groove Binding Drugs.- Structural and Computational Studies of Anticonvulsants: A Search for Correlation Between Molecular Systematics and Activity.- Crystallography and Molecular Mechanics in Designing Drugs with Unknown Receptor Structure.- Molecular Modeling with Substructure Libraries Derived from Known Protein Structures.- O: A Macromolecule Modeling Environment.- Inhibitor Design from Known Structures.- The Cambridge Structural Database in Molecular Modeling: Systematic Conformational Analysis from Crystallographic Data.- Preferred Interaction Patterns from Crystallographic Databases.- Aladdin: A Real Tool for Structure-Based Drug Design.