Kinetics and Dynamics From Nano- to Bio-Scale
Computational chemistry is a rapidly developing discipline. This is due to the development of faster algorithms and the increasing power of computers. This book explores the novel applications of these computational tools by focusing on studies which feat
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CHALLENGES AND ADVANCES IN COMPUTATIONAL CHEMISTRY AND PHYSICS Volume 12
Series Editor:
JERZY LESZCZYNSKI Department of Chemistry, Jackson State University, U.S.A.
For further volumes: http://www.springer.com/series/6918
Kinetics and Dynamics From Nano- to Bio-Scale
Edited by
Piotr Paneth Technical University of Lodz, Poland
Agnieszka Dybala-Defratyka Technical University of Lodz, Poland
Editors Prof. Piotr Paneth Technical University of Lodz Inst. Applied Radiation Chemistry Faculty of Chemistry Zeromskiego 116 90-924 Lodz Poland [email protected]
Dr. Agnieszka Dybala-Defratyka Technical University of Lodz Inst. Applied Radiation Chemistry Faculty of Chemistry Zeromskiego 116 90-924 Lodz Poland [email protected]
ISBN 978-90-481-3033-7 e-ISBN 978-90-481-3034-4 DOI 10.1007/978-90-481-3034-4 Springer Dordrecht Heidelberg London New York Library of Congress Control Number: 2010932677 # Springer Science+Business Media B.V. 2010 No part of this work may be reproduced, stored in a retrieval system, or transmitted in any form or by any means, electronic, mechanical, photocopying, microfilming, recording or otherwise, without written permission from the Publisher, with the exception of any material supplied specifically for the purpose of being entered and executed on a computer system, for exclusive use by the purchaser of the work. Cover design: WMXDesign GmbH Printed on acid-free paper Springer is part of Springer Science+Business Media (www.springer.com)
PREFACE
Advances in computer hardware together with recent enormous progress in linear scaling algorithms and developments in theory make molecular modeling attractive research tool for various fields starting from gas-phase reactivity of simple chemical molecules, through nanochemistry, to enzymology and pharmacology. Studies of kinetics and dynamics frequently involve modeling of the short-lived intermediates and transition states. These studies are conceptually demanding and are still stirring the scientific community. A compilation of reviews from different but related fields collected together in this volume can facilitate the knowledge transfer and interdisciplinary cooperation. Molecular modeling of dynamic processes of systems of increasing complexity is reviewed by experts in computational chemistry, wherever possible in collaboration with experimentalists. The first five chapters are devoted to progress in studies of gas phase reactions as well as catalysis and reactivity of the organic reactions. They also present novel approaches allowing to study dynamics of chemical reactions. In the following chapters dynamics of more complex systems like DNA constituents or polymerization reactions and phenomena such as charge transfer in biological systems are presented. The remaining, about half of the book will addresses kinetics of biosystems, including mechanisms of enzymatic reactions, whole protein motions concluding with tunneling contribution to the reaction dynamics. The presented volume starts with very thorough chapter devot
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