Equilibrium and Nonequilibrium Foundations of Free Energy Computational Methods
Statistical mechanics provides a rigorous framework for the numerical estimation of free energy differences in complex systems such as biomolecules. This paper presents a brief review of the statistical mechanical identities underlying a number of techniq
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3rd International Workshop on Algorithms for Macromolecular Modeling Organizing Committee
Peter Deuflhard, ZIB, Berlin Hin Hark Gan, New York University Jan Hermans, University of North Carolina, Chapel Hill Benedict Leimkuhler, University of Leicester, U K Alan E. Mark, University of Groningen, The Netherlands Sebastian Reich, Imperial College, London Tamar Schlick, New York University Robert Skeel, University of Illinois at Urbana-Champaign
Springer-Verlag Berlin Heidelberg GmbH
Tamar Schlick Hin Hark Gan
Editors
Computational Methods for Macromolecules: Challenges and Applications Proceedings of the 3rd International Workshop on Algorithms for Macromolecular Modeling, New York, October 12-14, 2000
With 128 Figures, 14 in Color, and 55 Tables
Jpl
Springer
Editors
Tamar Schlick Hin Hark Gan Department of Chemistry Courant Institute of Mathematical Sciences New York University and Howard Hughes Medical Institute 251 Mercer Street New York, NY 10012, USA e-mail: [email protected] [email protected] Cataloging-in-Publication Data applied for Die Deutsche Bibliothek - CIP-Einheitsaufnahme Computational methods for macromolecules : challenges and applications ; proceedings of the 3rd International Workshop on Algorithms for Macromolecular Modeling, New York, October 12 -14, 2000 ; with 55 tables / Tamar Schlick; Hin Hark Gan, ed.. Berlin ; Heidelberg; New York; Barcelona; Hong Kong; London ; Milan; Paris; Tokyo : Springer, 2002 (Lecture notes in computational science and engineering; Vol. 24)
Cover figure: Washington Square Arch, Greenwich Village, New York City (photo by Hin Hark Gan)
Mathematics Subject Classification (2000): 92-XX, 34-XX, 35-XX, 41-XX, 60-XX, 70-XX, 82-XX ISSN 1439-7358 ISBN 978-3-540-43756-7 ISBN 978-3-642-56080-4 (eBook) DOI 10.1007/978-3-642-56080-4 This work is subject to copyright. All rights are reserved, whether the whole or part of the material is concerned, specifically the rights of translation, reprinting, reuse of illustrations, recitation, broadcasting, reproduction on microfilm or in any other way, and storage in data banks. Duplication of this publication or parts thereof is permitted only under the provisions of the German Copyright Law of September 9, 1965, in its current version, and permission for use must always be obtained from Springer-Verlag. Violations are liable for prosecution under the German Copyright Law.
http://www.springer.de © Springer-Verlag Berlin Heidelberg 2002 Originally published by Springer-Verlag Berlin Heidelberg New York in 2002
The use of general descriptive names, registered names, trademarks, etc. in this publication does not imply, even in the absence of a specific statement, that such names are exempt from the relevant protective laws and regulations and therefore free for general use. Cover Design: Friedhelm Steinen-Broo, Estudio Calamar, Spain Cover production: design & production Typeset by the authors using a Springer T^K macro package Printed on acid-free paper
SPIN: 10859427
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Preface
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