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Applications of the Cluster Method for Biological Systems
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Division of Physical Science, Westwood College, Chicago, Illinois, USA.
Department of Physics, State University of New York at Albany, Albany, New York, USA.
Department of Radiation Physics, U.T.M.D. Anderson Cancer Center, University of Texas, Houston, Texas, USA.
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2011 (English)In: Nanoclusters: A Bridge across Disciplines / [ed] Purusottam Jena and A. Welford Castleman, Jr., Amsterdam, The Netherlands: Elsevier , 2011, 1st, 71-150 p.Chapter in book (Other academic)
Abstract [en]

This Chapter deals with ab initio studies of Biological Systems treated as large clusters of molecular and atomic entities. After a brief review of the theoretical background, with special focus on Hartree-Fock theory and many-body methods, the advantages of the choice of Gaussian basis sets will be analyzed. Convergence criteria to be discussed include the number of variational basis states used and the actual sizes of the molecular clusters under investigation. The main part of the Chapter centers around a discussion of the application of the cluster method to various types of biological systems and the particular issues that need to be considered for each system. Comparisons with experimental data are made where available.

Place, publisher, year, edition, pages
Amsterdam, The Netherlands: Elsevier , 2011, 1st. 71-150 p.
Series
Science and Technology of Atomic, Molecular, Condensed Matter & Biological Systems, ISSN 978-0-444-53440-8 ; 1
Keyword [en]
first principles, Hartree-Fock, clusters, biophysics
National Category
Condensed Matter Physics
Research subject
Physics with spec. in Atomic, Molecular and Condensed Matter Physics
Identifiers
URN: urn:nbn:se:uu:diva-146213DOI: 10.1016/B978-0-444-53440-8.00003-3ISBN: 978-0-444-53440-8 (print)OAI: oai:DiVA.org:uu-146213DiVA: diva2:397760
Available from: 2011-02-15 Created: 2011-02-15 Last updated: 2012-03-29Bibliographically approved

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Publisher's full texthttp://www.sciencedirect.com/science/bookseries/18754023

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Scheicher, Ralph H.

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