Reviews in Computational Chemistry / Edition 1

Reviews in Computational Chemistry / Edition 1

by Kenny B. Lipkowitz
     
 

ISBN-10: 047168239X

ISBN-13: 9780471682394

Pub. Date: 04/01/2005

Publisher: Wiley

This book series contains pedagogically driven reviews of computational methods for the novice molecular modeler as well as for the expert computational scientist. Topics covered in this volume include computational methods needed to computer π interactions accurately, quantum mechanical methods used for computing weakly bound clusters, computing excited state…  See more details below

Overview

This book series contains pedagogically driven reviews of computational methods for the novice molecular modeler as well as for the expert computational scientist. Topics covered in this volume include computational methods needed to computer π interactions accurately, quantum mechanical methods used for computing weakly bound clusters, computing excited state properties with time-dependent density functional theory, and methods for computing quantum phase transitions. Also covered are real-space and multi-grid methods, hybrid methods for atomic level simulations spanning multiple time scales and multiple length scales, techniques used for extending time scales in atomic level simulations, and strategies for simulating ionic liquids.

Product Details

ISBN-13:
9780471682394
Publisher:
Wiley
Publication date:
04/01/2005
Series:
Reviews in Computational Chemistry Series, #25
Pages:
443
Product dimensions:
6.34(w) x 9.49(h) x 1.09(d)

Table of Contents

1Protein structure classification1
2Comparative protein modeling57
3Simulations of protein folding169
4The simulation of ionic charge transport in biological ion channels : an introduction to numerical methods229
5Wavelets in chemistry and chemoinformatics295

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