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New Algorithms for Macromolecular Simulation pp 21–34Cite as

Modeling and Simulation Based Approaches for Investigating Allosteric Regulation in Enzymes

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Part of the book series: Lecture Notes in Computational Science and Engineering ((LNCSE,volume 49))

Summary

Understanding complex biological processes such as regulation of enzymes requires development and application of new mathematical and computational models, tools and/or protocols, including homology-based modeling (HM) and molecular dynamics (MD) simulations. We demonstrate how these in silico methods can be used to advance our understanding of complex processes using the allosteric regulation of soluble guanynyl cyclase (sGC) as an example. Future directions for the sGC research are also identified.

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Author information

Authors and Affiliations

  1. Department of Computer Science, New Jersey Institute of Technology, University Heights, Newark, NJ, 07102, USA

    Marc Q. Ma, Kentaro Sugino, Yu Wang & Narain Gehani

  2. Center of Applied Mathematics and Statistics, New Jersey Institute of Technology, University Heights, Newark, NJ, 07102, USA

    Marc Q. Ma

  3. Department of Pharmacology and Physiology, University of Medicine and Dentistry of New Jersey, 185 S. Orange Avenue, Newark, NJ, 07103, USA

    Annie V. Beuve

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  1. Marc Q. Ma
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  4. Narain Gehani
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  5. Annie V. Beuve
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Editor information

Editors and Affiliations

  1. Department of Mathematics, University of Leicester, University Road, Leicester, LE1 7RH, UK

    Benedict Leimkuhler

  2. Institut nancéien de chimie moléculaire, Université Henri Poincaré - Nancy I, B.P. 239, 54506, Vandoeuvre-lès-Nancy, France

    Christophe Chipot

  3. Department of Computer Science, Cornell University, 4130 Upson Hall, Ithaca, NY, 14853-7501, USA

    Ron Elber

  4. Arrhenius Laboratory Division of Physical Chemistry, Stockholm University, 106 91, Stockholm, Sweden

    Aatto Laaksonen

  5. Laboratory of Biophysical Chemistry, University of Groningen, Nijenborgh 4, 9747 AG, Groningen, The Netherlands

    Alan Mark

  6. Department of Chemistry, Courant Institute of Mathematical Sciences, New York University, Mercer Street 251, New York, NY, 10012, USA

    Tamar Schlick

  7. FB Mathematik und Informatik, Freie Universität Berlin, Arnimallee 2-6, 14195, Berlin, Germany

    Christoph Schütte

  8. Department of Computer Science, Purdue University, N. University Street 250, West Lafayette, IN, 47907-2066, USA

    Robert Skeel

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Ma, M.Q., Sugino, K., Wang, Y., Gehani, N., Beuve, A.V. (2006). Modeling and Simulation Based Approaches for Investigating Allosteric Regulation in Enzymes. In: Leimkuhler, B., et al. New Algorithms for Macromolecular Simulation. Lecture Notes in Computational Science and Engineering, vol 49. Springer, Berlin, Heidelberg. https://doi.org/10.1007/3-540-31618-3_2

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  • DOI: https://doi.org/10.1007/3-540-31618-3_2

  • Publisher Name: Springer, Berlin, Heidelberg

  • Print ISBN: 978-3-540-25542-0

  • Online ISBN: 978-3-540-31618-3

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