Encyclopedia of Computational Chemistry

Encyclopedia of Computational Chemistry

Online ISBN: 9780470845011

DOI: 10.1002/0470845015

Editors & Contributors


Who's Who
Editor-in-Chief
Executive Editors
Editors Emeriti
Editorial Board
Contributors

Who's Who

Paul von Ragué Schleyer assembled a team of high ranking computational chemists for the compilation of the print edition of ECC. The Editorial Board consisted of Norman L. Allinger , Henry F. Schaefer III , Tim Clark , Johnny Gasteiger , Peter Kollman and Peter Schreiner . This Editorial Board was supported by an international Editorial Advisory Board.

On 25 May 2001 Peter Kollman died. He will be remembered by everybody involved with ECC for his clear insight, for his humanity and for his humour.

At the end of 2001 Lou N. Allinger , Tim Clark and Johnny Gasteiger retired from the Editorial Board. For more information see "Editors Emeriti".

For ECC on Wiley Online Library Paul von Ragué Schleyer, the Editor-in-Chief, formed a new Board of Executive Editors with William L. Jorgensen, Henry F. Schaefer III, Peter Schreiner, Walter Thiel and Robert Glen. The Executive Editors will ensure that ECC will reflect the latest developments in computational chemistry and that the content will be regularly updated. Again, they will have the support from the Editorial Board.

Editor in Chief

Paul von Ragué Schleyer
Computational Chemistry Annex
University of Georgia
Athens, Georgia 30602-2526
USA

Executive Editors

Peter R. Schreiner
Institute of Organic Chemistry
Justus-Liebig-Universität Giessen
Heinrich-Buff-Ring 58
D-35392 Giessen
Germany

Henry F. Schaefer III
Center for Computational Quantum Chemistry
The University of Georgia
1001 Cedar St.
Athens, Georgia 30602
USA

William L. Jorgensen
Dept. of Chemistry
Yale University
New Haven, CT 06520-8107
USA

Walter Thiel
Max-Planck-Institut für Kohlenforschung
Kaiser-Wilhelm-Platz 1
D-45470 Mülheim an der Ruhr
Germany

Robert C. Glen
The Unilever Centre for Molecular Informatics
Department of Chemistry
University Chemical Laboratory
Lensfield Road
Cambridge CB2 1EW
United Kingdom

Editors Emeriti

Lou N. Allinger
ECC Editor 1997-2001

Tim Clark
ECC Editor 1997-2001

Johnny Gasteiger
ECC Editor 1997-2001

Editorial Board

D Chandler
University of California
Berkeley, USA


N C Handy
University of Cambridge
UK

 

H. Kubinyi
Weisenheim am Sand
Germany

 

I Kuntz
University of California
San Francisco, USA

 

W Miller
University of California
Berkeley, USA

 

G W A Milne
Bethesda, USA

 

E Osawa
Toyohashi University of
Technology, Japan

 

J A Pople
Northwestern University
USA

 

R Potenzone
MDL Information Systems, Inc.
San Leandro,
CA

 

L Radom
Australian National
University
Australia

 

H B Schlegel
Wayne State University
USA

 

Janet Thornton
European Bioinformatics Institute
Cambridge, UK

 
Contributors

Enrique E. Abola , Brookhaven National Laboratory, Upton, NY, USA
Dimitris K. Agrafiotis , 3-Dimensional Pharmaceuticals, Inc., Exton, PA, USA
Reinhart Ahlrichs , Universität Karlsruhe, Germany
Frank H. Allen , Cambridge Crystallographic Data Centre, Cambridge, UK
Leland C. Allen , Princeton University, NJ, USA
Norman L. Allinger , University of Georgia, Athens, GA, USA
Patricia Amara , Institut de Biologie Structurale Jean-Pierre Ebel, Grenoble, France
Nancy J. Amaral , Chemical Abstracts Service, Columbus, OH, USA
Kerstin Andersson , University of Lund, Sweden
Donald H. Aue , University of California, Santa Barbara, CA, USA
Pascal Auffinger , Institut de Biologie Moléculaire et Cellulaire du CNRS, Strasbourg, France
David Avnir , The Hebrew University of Jerusalem, Israel
Patricia C. Babbitt , University of California, San Francisco, CA, USA
George B. Bacskay , University of Sydney, NSW, Australia
Richard F. W. Bader , McMaster University, Hamilton, Ontario, Canada
Paul S. Bagus , University of Marne-La-Vallée, Noisy-Le-Grand, France and University of Barcelona, Spain
Ivet Bahar , Bogazici University, Istanbul, Turkey
Alexandru T. Balaban , University 'Politehnica' of Bucharest, Romania
Krishnan Balasubramanian , Arizona State University, Tempe, AZ, USA
András Baranyai , Eotvos University, Budapest, Hungary
John M. Barnard , Barnard Chemical Information Ltd, Sheffield, UK
Robert N. Barnett , University of California, Berkeley, CA, USA
René Barone , Faculté des Sciences de St Jerôme, Marseille, France
Veronica Barone , Rice University, Houston, TX, USA
Andreas Barth , FIZ Karlsruhe, Germany
Rodney J. Bartlett , University of Florida, Gainesville, FL, USA
Donald Bashford , The Scripps Research Institute, La Jolla, CA, USA
Charles W. Bauschlicher , Jr., NASA Ames Research Center, Moffett Field, CA, USA
Thomas L. Beck , University of Cincinnati, OH, USA
Janet E. Del Bene , Youngstown State University, OH, USA
Herman J. C. Berendsen , University of Groningen, The Netherlands
Günter Bergerhoff , University of Bonn, Germany
Andrew H. Berks , Wyeth Ayerst Research, Pearl River, NY, USA
Fernando Bernardi , Università di Bologna, Italy
Bruce J. Berne , Columbia University, New York, NY, USA
Frances C. Bernstein , Brookhaven National Laboratory, Upton, NY, USA
Juan Bertran , Universidad Autonoma de Barcelona, Spain
Holger F. Bettinger , Friedrich-Alexander-Universität Erlangen Nürnberg, Erlangen, Germany
David L. Beveridge , Wesleyan University, Middletown, CT, USA
Martin Billeter , ETH-Hönggerberg, Zurich, Switzerland
Gert D. Billing , H. C. Ørsted Institute, Copenhagen, Denmark
Margareta R. A. Blomberg , University of Stockholm, Sweden
Hans-Joachim Böhm, F. Hoffmann-La Roche Ltd , Basel, Switzerland
Kim Bolton , Wayne State University, Detroit, MI, USA
Vlasta Bonacic-Koutecky , Humboldt-Universität zu Berlin, Germany
David E. Booth , Kent State University, Kent, OH, USA
Weston Thatcher Borden , University of Washington, Seattle, WA, USA
Donald B. Boyd , Indiana University Purdue University at Indianapolis, IN, USA
John W. Brady , Cornell University, Ithaca, NY, USA
Vicenç Branchadell , Universidad Autonoma de Barcelona, Spain
Thomas Bredow , Universität Hannover, Germany
Jürgen Brickmann , Darmstadt University of Technology, Germany
James M. Briggs , University of California at San Diego, La Jolla, CA, USA
Bernard Brooks , National Institutes of Health, Bethesda, MD, USA
Charles L. Brooks , III, Scripps Research Institute, La Jolla, CA, USA
Axel T. Brünger , Yale University, New Haven, CT, USA
Michael Bühl , Universität Zürich, Switzerland
James W. Caldwell , University of California, San Francisco, CA, USA
Tucker Carrington, Jr. , University of Montreal, Canada
Petr Cársky , Academy of Sciences of the Czech Republic, Prague, Czech Republic
Emily Carter , California NanoSystems Institute, UCLA, Los Angeles, CA, USA
David A. Case , Scripps Research Institute, La Jolla, CA, USA
Lorenz S. Cederbaum , Universität Heidelberg, Germany
Robert Cedergren , University of Montreal, Canada
Michel Chanon , Faculté des Sciences de St Jerôme, Marseille, France
Thomas E. Cheatham III , National Institutes of Health, Bethesda, MD, USA
Lingran Chen , Brandeis University, Waltham, MA, USA
Ariel A. Chialvo , University of Tennessee, Knoxville, TN, USA and Oak Ridge National Laboratory, Oak Ridge, TN, USA
Christophe Chipot , Université Henri Poincaré Nancy I, France
Delano P. Chong , University of British Columbia, Vancouver, BC, Canada
Piotr Cieplak , University of Warsaw, Poland
Jerzy Cioslowski , Florida State University, Tallahassee, FL, USA
David C. Clary , University College London, UK
Omoshile Clement , Pacific Northwest National Laboratory, Richland, WA, USA
Rob D. Coalson , University of Pittsburgh, PA, USA
Michael E. Colvin , Lawrence Livermore National Laboratory, Livermore, CA, USA
Susan M. Colwell , University of Cambridge, UK
Michael L. Connolly , Menlo Park, CA, USA
Rubén H Contreras , University of Buenos Aires, Buenos Aires, Argentina
David L. Cooper , University of Liverpool, UK
Wendy D. Cornell , European Molecular Biology Laboratory, Heidelberg, Germany
Christopher J. Cramer , University of Minnesota, Minneapolis, MN, USA
Dieter Cremer , Göteborg University, Sweden
Gordon M. Crippen , University of Michigan, Ann Arbor, MI, USA
Attila G. Császár , Eotvos University, Budapest, Hungary
Weili Cui , Microsimulations, Mahwah, NJ, USA
Peter T. Cummings , University of Tennessee, Knoxville, TN, USA and Oak Ridge National Laboratory, Oak Ridge, TN, USA
Larry A. Curtiss , Argonne National Laboratory, IL, USA
Lihong L. D'Angelo , The Coca-Cola Company, Atlanta, GA, USA
Valerie Daggett , University of Washington, Seattle, WA, USA
David Danovich , The Hebrew University, Jerusalem, Israel
Tom Darden , National Institute of Environmental Health Sciences, Research Triangle Park, NC, USA
Xavier Daura , Swiss Federal Institute of Technology, Zurich, Switzerland
Ernest R.s Davidson , Indiana University, Bloomington, IN, USA
Antony N. Davies , Institute of Spectrochemistry and Applied Spectroscopy, Dortmund, Germany
Jan O. A. De Kerpel , University of Leuven, Heverlee-Leuven, Belgium
Juan J. de Pablo , University of Wisconsin-Madison, Madison, WI, USA
Carol A. Deakyne , Eastern Illinois University, Charleston, IL, USA
Steve DeBolt , Scripps Research Institute, La Jolla, CA, USA
Janet Del Bene , Youngstown State University, Youngstown, OH, USA
Raymond E. Dessy , Virginia Polytechnic Institute and State University, Blacksburg, VA, USA
James Devillers , CTIS, Rillieux La Pape, France
Uri Dinur , Ben-Gurion University of the Negev, Beer-Sheva, Israel
Steven L. Dixon , The Pennsylvania State University, University Park, PA, USA
Daniel P. Dolata , Ohio University, Athens, OH, USA
Michael Dolg , Max-Planck-Institut für Physik komplexer Systeme, Dresden, Germany
Wolfgang Domcke , Heinrich-Heine-University, Düsseldorf, Germany
Geoffrey M. Downs , Barnard Chemical Information Ltd, Sheffield, UK
Thomas Dröge , DECHEMA e.V., Frankfurt/Main, Germany
Thom H. Dunning, Jr. , Pacific Northwest National Laboratory, Richland, WA, USA
Andreas W Ehlers , Vrije Universiteit Amsterdam, Amsterdam, The Netherlands
Frank Ehrentreich , Technical University Bergakademie Freiberg, Germany
Ernest L. Eliel , University of North Carolina, Chapel Hill, NC, USA
Mikhail E. Elyashberg , All-Russian Research Institute of Organic Synthesis, Moscow, Russia
Leif A. Eriksson , Stockholm University, Sweden
Lennart Eriksson , Umetri AB, Umeå, Sweden
Fernando A. Escobedo , University of Wisconsin-Madison, Madison, WI, USA
Thomas Exner , Darmstadt University of Technology, Germany
Yi Fan , National Institutes of Health, Bethesda, MD, USA
Piercarlo Fantucci , Universitá di Milano, Italy
Clifford E. Felder , Weizmann Institute of Science, Rehovot, Israel
David Ferguson , University of Minnesota, Minneapolis, MN, USA
Paula Fernandes de Aguiar , Vrije Universiteit Brussel, Belgium
Thomas E. Ferrin , University of California, San Francisco, CA, USA
Martin J. Field , Institut de Biologie Structurale Jean-Pierre Ebel, Grenoble, France
Michael Filatov , Göteborg University, Göteborg, Sweden
William Fisanick , Chemical Abstracts Service, Columbus, OH, USA
Stefan Fischer , F. Hoffmann-La Roche Ltd, Basel, Switzerland
Jan Florian , Loyola University Chicago, Chicago, IL, USA
Ulrich Fleischer , Ruhr-Universität Bochum, Germany
Ronald G. Forsythe, Jr. , University of Maryland Eastern Shore, Princess Anne, MD, USA
Alfred D. French , US Department of Agriculture, New Orleans, LA, USA
Gernot Frenking , Philipps-Universität Marburg, Germany
Richard A. Friesner , Columbia University, New York, NY, USA
Robert D. J. Froese , Emory University, Atlanta, GA, USA
Mark Froimowitz , Pharm-Eco Laboratories, Lexington, MA, USA
Kimito Funatsu , Toyohashi University of Technology, Japan
Razif R. Gabdoulline , EMBL Heidelberg, Germany
Jiali Gao , State University of New York at Buffalo, NY, USA
Bruce C. Garrett , Pacific Northwest National Laboratory, Richland, WA, USA
Jürgen Gauss , Universitat Mainz, Germany
Angelo Gavezzotti , Università di Milano, Italy
Joseph Gerratt , University of Bristol, UK
Kalathingal T. Giju , University of Hyderabad, India
Peter M. W. Gill , University of Cambridge, UK
Valentin Gogonea , Universität Erlangen-Nürnberg, Erlangen, Germany
Lionel Goodman , Rutgers University, New Brunswick, NJ, USA
Mark S. Gordon , Iowa State University, Ames, IA, USA
T P M Goumans , Vrije Universiteit Amsterdam, Amsterdam, The Netherlands
Stuart M. Green , University of Leeds, UK
Scott Gronert , San Francisco State University, CA, USA
Frank Guarnieri , The Sarnoff Corporation, Princeton, NJ, USA and The Mount Sinai School of Medicine, New York, NY, USA
Wayne C. Guida , Novartis Pharmaceuticals Corporation, Summit, NJ, USA
Osman F. Güner , Molecular Simulations Inc., San Diego, CA, USA
Thomas A. Halgren , Merck Research Laboratories, Rahway, NJ, USA
Nicholas C Handy , University of Cambridge, Cambridge, UK
Ming-Hong Hao , Cornell University, Ithaca, NY, USA
William L. Hase , Wayne State University, Detroit, MI, USA
Timothy F. Havel , Harvard Medical School, Boston, MA, USA
Benjamin P. Hay , Pacific Northwest National Laboratory, Richland, WA, USA
George L. Heard , University of Tasmania, Hobart, Tasmania, Australia
Trygve Helgaker , University of Oslo, Norway
Stephen R. Heller , USDA, ARS, Beltsville, MD, USA
Hagit Zabrodsky Hel-Or , Bar-Ilan University, Ramat Gan, Israel
James B. Hendrickson , Brandeis University, Waltham, MA, USA
Douglas R. Henry , MDL Informations Systems Inc., San Leandro, CA, USA
Robert B. Hermann , Indiana University / Purdue University at Indianapolis, IN, USA
Roland H. Hertwig , Technische Universität, Berlin, Germany
Bernd A. Hess , Universitat Bonn, Germany
Pavel Hobza , Academy of Sciences of the Czech Republic, Prague, Czech Republic
David K. Hoffman , Iowa State University, Ames, IA, USA
Andrew J. Holder , University of Missouri, Kansas City, MO, USA and Semichem, Shawnee, KS, USA
Glen A. Hopkinson , Synopsys Scientific Systems Ltd., Leeds, UK
Vanessa J. Hoy , Cambridge Crystallographic Data Centre, Cambridge, UK
Ching-Han Hu , University of British Columbia, Vancouver, BC, Canada
Lulu Huang , Naval Research Laboratory, Washington, DC, USA and Geo-Centers, Inc.,Fort Washington, MA, USA
Wolf-Dietrich Ihlenfeldt , University of Erlangen-Nürnberg, Germany
Francesc Illas , University of Barcelona, Spain
Ovidiu Ivanciuc , University 'Politehnica' of Bucharest, Romania
Carlos Jaime , Universitat Autònoma de Barcelona, Bellaterra, Spain
Curtis L. Janssen , Sandia National Laboratories, Livermore, CA, USA
Eluvathingal D. Jemmis , University of Hyderabad, India
Frank Jensen , Odense University, Denmark
Jan H. Jensen , Iowa State University, Ames, IA, USA
Robert L. Jernigan , National Cancer Institute, National Institutes of Health, Bethesda, MD, USA
Bogumil Jeziorski , University of Warsaw, Poland
Jiansheng Jiang , Brookhaven National Laboratory, Upton, NY, USA
Clemens J. Jochum , Beilstein Informationssysteme GmbH, Frankfurt, Germany
A. Peter Johnson , University of Leeds, UK
Gareth Jones , University of Sheffield, UK
Kenneth D. Jordan , University of Pittsburgh, Pittsburgh, PA, USA
William L. Jorgensen , Yale University, New Haven, CT, USA
Eusebio Juaristi , Centro de Investigación y de Estudios Avanzados del Instituto Politécnico Nacional, Mexico City, Mexico
Karl Jug , Universität Hannover, Germany
Peter C. Jurs , Pennsylvania State University, University Park, PA, USA
Scott D. Kahn , Molecular Simulations Inc., San Diego, CA, USA
Sabre Kais , Purdue University, West Lafayette, IN, USA
Peter B. Karadakov , University of Surrey, Guildford, UK
Jerome Karle , Naval Research Laboratory, Washington, DC, USA
Martin Karplus , Harvard University, Cambridge, MA, USA and Université Louis Pasteur, Strasbourg, France
Martin Kaupp , Max-Planck-Institut für Festkörperforschung, Stuttgart, Germany
Matthias Keil , Darmstadt University of Technology, Germany
R. Bruce King , University of Georgia, Athens, GA, USA
Andreas Klamt , Bayer AG, Leverkusen, Germany
Teri E. Klein , University of California, San Francisco, CA, USA
Gilles Klopman , Case Western Reserve University, Cleveland, OH, USA
Wim Klopper , University of Oslo, Norway
Ronald M. A. Knegtel , N. V. Organon, Oss, The Netherlands
Wolfram Koch , Technische Universität, Berlin, Germany
Andrzej Kolinski , The Scripps Research Institute, La Jolla, CA, USA and the University of Warsaw, Poland
Peter Kollman , University of California, San Francisco, CA, USA
István Kolossváry , Columbia University, NY, USA and Technical University of Budapest, Hungary
Horst Köppel , University of Heidelberg, Germany
Donald J. Kouri , University of Houston, TX, USA
Jaroslav Koutecky , Freie Universität Berlin, Germany
Elfi Kraka , Göteborg University, Sweden
Samuel Krimm , University of Michigan, Ann Arbor, MI, USA
Hugo Kubinyi , BASF AG, Ludwigshafen, Germany
Peter Kuhn , Gmelin Institute of Inorganic Chemistry, Frankfurt/Main, Germany
Irwin D. Kuntz , University of California, San Francisco, CA, USA
Werner Kutzelnigg , Ruhr-Universität Bochum, Germany
János J. Ladik , Friedrich Alexander University, Erlangen Nurnberg, Germany
Keith E. Laidig , University of Washington, Seattle, WA, USA
Brian B. Laird , University of Kansas, Lawrence, KS, USA
Koop Lammertsma , Vrije Universiteit Amsterdam, Amsterdam, The Netherlands
Richard Lavery , Institut de Biologie Physico-Chimique, Paris, France
Alexander J. Lawson , Beilstein Informationssysteme GmbH, Frankfurt, Germany
Paolo Lazzeretti , Modena University, Italy
Fabrice Leclerc , University of Montreal, Canada
Sébastien Lemieux , University of Montreal, Canada
Albert J. Leo , BioByte Corp., Claremont, CA, USA
William A. Lester, Jr. , University of California, Berkeley, CA, USA
Jerzy Leszczynski , Jackson State University, Jackson, MS, USA
Lemin Li , Peking University, Beijing, Peoples' Republic of China
Michael Libeson , Brookhaven National Laboratory, Upton, NY, USA
David R. Lide , National Institute of Standards and Technology (retired)
Joel F. Liebman , University of Maryland Baltimore County, Baltimore, MD, USA
Jenn-Huei Lii , University of Georgia, Athens, GA, USA
Dawei Lin , Brookhaven National Laboratory, Upton, NY, USA
Roland Lindh , University of Lund, Sweden
Wenjian Liu , Peking University, Beijing, Peoples' Republic of China
Shirley Louise-May , Neurogen, Branford, CT, USA
Hans Peter Lüthi , Swiss Federal Institute of Technology, Zurich, Switzerland
Alexander D. MacKerell, Jr. , University of Maryland, Baltimore, MD, USA
Mark S. Madison , Arizona State University, Tempe, AZ, USA
Jeffry D. Madura , Duquesne University, Pittsburgh, PA, USA
John K. Mahaney, Jr. , Kent State University, Kent, OH, USA
François Major , University of Montreal, Canada
Chi H. Mak , University of Southern California, Los Angeles, CA, USA
Nancy Makri , University of Illinois, Urbana, IL, USA
Vladimir G. Malkin , Slovak Academy of Sciences, Bratislava, Slovakia
Olga L. Malkina , Slovak Academy of Sciences, Bratislava, Slovakia
Nancy O. Manning , Brookhaven National Laboratory, Upton, NY, USA
David E. Manolopoulos , Oxford University, UK
Jon R. Maple , Molecular Simulations Inc., San Diego, CA, USA
Richard Marhöfer , Darmstadt University of Technology, Germany
Alan E. Mark , Swiss Federal Institute of Technology, Zurich, Switzerland
Jan M. L. Martin , Weizmann Institute of Science, Rehovot, Israel
Dennis S. Marynick , University of Texas at Arlington, TX, USA
Lou Massa , Hunter College and the Graduate Center of City University, New York, NY

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