Solvation Effects on Molecules and Biomolecules Computational Method
Solvation Effects on Molecules and Biomolecules provides a comprehensive overview of state-of-the-art molecular modeling methodologies which are most relevant to handling solvation properties of molecules and biomolecules. The quantum mechanics and molecu
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CHALLENGES AND ADVANCES IN COMPUTATIONAL CHEMISTRY AND PHYSICS Volume 6
Series Editor:
JERZY LESZCZYNSKI Department of Chemistry, Jackson State University, U.S.A.
For other titles published in this series, go to www.springer.com/series/6918
Solvation Effects on Molecules and Biomolecules Computational Methods and Applications
Edited by
Prof. Sylvio Canuto University of Sao Paulo, Brazil
Editor Prof. Sylvio Canuto Universidade de São Paulo Instituto de Física São Paulo-SP Brazil [email protected]
ISBN: 978-1-4020-8269-6
e-ISBN: 978-1-4020-8270-2
Library of Congress Control Number: 2008922884 2008 Springer Science+Business Media B.V. 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.
©
Printed on acid-free paper. 9 8 7 6 5 4 3 2 1 springer.com
CONTENTS
Preface 1
ix
Solvation Models for Molecular Properties: Continuum Versus Discrete Approaches
1
Benedetta Mennucci
2
The Multipole Moment Expansion Solvent Continuum Model: A Brief Review
23
Manuel F. Ruiz-L´opez
3
The Discrete Reaction Field Approach for Calculating Solvent Effects
39
Piet TH. van Duijnen, Marcel Swart, and Lasse Jensen
4
Thermochemical Analysis of the Hydration of Neutral Solutes
103
Axel Bidon-Chanal, Jose Mar´ıa L´opez, Modesto Orozco, and F. Javier Luque
5
Electronic Properties of Hydrogen Bond Networks: Implications for Solvent Effects in Polar Liquids
115
Silvia Gomes Est´acio, Hugo F. M. C. Martiniano, Paulo Cabral DO Couto, and Benedito Jos´e Costa Cabral
6
Solvent Effects on Radiative and Non-Radiative Excited State Decays Aurora Mu˜noz Losa, Ignacio Fdez. Galvan, ´ M. Elena Martın, ´ and Manuel A. Aguilar v
135
vi
Contents
7
The Sequential QM/MM Method and its Applications to Solvent Effects in Electronic and Structural Properties of Solutes
159
Kaline Coutinho, Roberto Rivelino, Herbert C. Georg, and Sylvio Canuto
8
Statistical Mechanical Modeling of Chemical Reactions in Condensed Phase Systems
191
Andrea Amadei, Massimiliano Aschi, and Alfredo Di Nola
9
An Explicit Quantum Chemical Solvent Model for Strongly Coupled Solute–Solvent Systems in Ground or Excited State
215
¨ Anders Ohrn and Gunnar Karlstr¨om
10 Molecular Dynamics Simulation Methods including Quantum Effects
247
Thomas S. Hofer, Bernhard R. Randolf, and Bernd M. Rode
11 Solvation In Polymers
279
Hossein Eslami and Florian M¨uller-Plathe
12 Hydrogen Bonds and Solvent Effects in Soil Processes: A Theoretical View
321
Daniel Tunega, Adelia J. A. Aquino, Georg Haberhauer, Martin H. Gerzabek, and Hans Lischka
13 Linear Response Theory in Connection to Density Functional Theory/Molecular Dynamics and Coupled Cluster/Molecular Dynamics Methods
349
Kestutis Aidas, Jac
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