Molecular Modeling. Basic Principles and Applications.
Book Description With the growing speed of today's computers, molecular modeling is becoming an increasingly popular method for conducting experiments on the computer before applying the results in the laboratory. These techniques allow the computer-aided generation of molecular structures as well as the computation of molecular properties. Prediction of three-dimensional structures, visualizations of molecular surface properties, and optimization of drug-receptor interactions by visual inspection can all be achieved by molecular modeling. Written by experienced experts in molecular modeling, this book describes the various pitfalls to molecular modeling and provides the information necessary to reliably judge the modeling results. In a clear and concise manner, the title leads the reader from simple modeling calculations for small molecules to the complex modeling systems used to simulate protein and other relevant biomolecules. Both practitioners in industry and academia will find this introduction to be an invaluable reference for the daily use of molecular modeling.
Synopsis This is an introduction to the foundations and applications of molecular modelling for researchers in industry and universities. Starting from basic principles, it shows how to avoid common pitfalls and enables the reader to model proteins and other relevant biomolecules.