Índice

Updated to appeal to today's student, Molecular Modeling for Beginners, Second Edition provides a concise, basic introduction to this evolving and developing field. This carefully structured textbook includes many real chemical applications combined with worked problems and solutions in each chapter. With an entire chapter devoted to QSAR and discovery chemistry, the text successfully combines the essential theory with relevant applications and examples designed to facilitate comprehension amongst chemistry, pharmacy, biochemistry, chemical engineering and materials science students as well as researchers and professionals. Updated to appeal to today?s student, Molecular Modeling for Beginners, Second Edition provides a concise, basic introduction to this evolving and developing field. This carefully structured textbook includes many real chemical applications combined with worked problems and solutions in each chapter. With an entire chapter devoted to QSAR and discovery chemistry, the text successfully combines the essential theory with relevant applications and examples designed to facilitate comprehension amongst chemistry, pharmacy, biochemistry, chemical engineering and materials science students as well as researchers and professionals.

Índice: Chapter 1: Electric charges and their properties. 1.1 Point Charges. 1.2 Coulomb's Law. 1.3 Pair wise additivity. 1.4 The Electric Field. 1.5 Work. 1.6 Charge distributions. 1.7 The mutual potential energy U. 1.8 Relationship between force and mutual potential energy. 1.9 Electric Multipoles. 1.10 The electrostatic potential. 1.11 Polarization and Polarizability. 1.12 Dipole polarizability. 1.13 Many-body forces. 1.14 Problem Set. Chapter 2: The Forces between Molecules. 2.1 The Pair Potential. 2.2 The multipole expansion. 2.3 The Charge-Dipole interaction. 2.4 The dipole-dipole interaction. 2.5 Taking acc... Etc.