Presenting a concise, basic introduction to modelling and computational chemistry this text includes relevant introductory material to ensure greater accessibility to the subject. Provides a comprehensive introduction to this evolving and developing field Focuses on MM, MC, and MD with an entire chapter devoted to QSAR and Discovery Chemistry. Includes many real chemical applications combined with worked problems and solutions provided in each chapter Ensures that up-to-date treatment of a variety of chemical modeling techniques are introduced.
The results, however, have not become easier to understand. Addressing the need for a "workshop-oriented" book, Molecular Modeling Basics provides the fundamental theory needed to understand
Ein Buch von Praktikern für Praktiker! Es beschreibt die Grundlagen des Molecular Modeling gerade soweit, wie man sie kennen muß, um die erhaltenen Ergebnisse kompetent beurteilen zu können.
A brief introduction to the basic knowledge underlying modern molecular modelling
1. Useful concepts in molecular modelling 1; 2. Quantum mechanical models 25; 3. Empirical force field models: molecular mechanics 131; 4. Energy minimisation and related methods for exploring the energy...
Very broad overview of the field intended for an interdisciplinary audience; Lively discussion of current challenges written in a colloquial style; Author is a rising star in this discipline; Suitably accessible for beginners and suitably ...
Advanced text on computer modelling in chemistry and physics.
[64] P. Diaconis, S. Holmes, and R.M. Neal. Analysis of a non-reversible Markov chain sampler. ... [67] R.E. Gillilan and K.R. Wilson. ... [69] W.C. Swope, H.C. Andersen, P.H. Berens, and K.R. Wilson. A computer simulation method for ...
The gap between introductory level textbooks and highly specialized monographs is filled by this modern textbook.
"Introduction to Theoretical Organic Chemistry" provides an introduction for chemists with a limited mathematical background, yet need a working understanding of quantum chemistry as applied to problems in organic chemistry....
The gap between introductory level textbooks and highly specialized monographs is filled by this modern textbook.