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Pursuing Laplace’s Vision on Modern Computers

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Mathematical Approaches to Biomolecular Structure and Dynamics

Part of the book series: The IMA Volumes in Mathematics and its Applications ((IMA,volume 82))

Abstract

This contribution is an informal essay based on a talk delivered at the Institute for Mathematics and its Applications (IMA) in Minneapolis, under the summer program in molecular biology, July 18–22, 1994. I exclude many technical details, which can be found elsewhere, and instead focus on the basic ideas of molecular dynamics simulations, with the goal of conveying to students and non-specialists the key concepts of the theory and practice of large-scale simulations. Following a description of the basic idea in molecular dynamics, I discuss some of the practical details involved in simulations of large biological molecules, the numerical timestep problem, and approaches to this problem based on implicit-integration techniques. I end with a perspective of open challenges in the field and directions for future research.

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Authors and Affiliations

  1. Howard Hughes Medical Institute, New York University, 251 Mercer Street, New York, NY, 10012, USA

    Tamar Schlick

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

    Tamar Schlick

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  1. Tamar Schlick
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Editors and Affiliations

  1. Computer Science Department, Boston University, 111 Cummington Street, Boston, MA, 02215, USA

    Jill P. Mesirov

  2. Beckman Institute, Theoretical Biophysics Group, University of Illinois, 405 N. Mathews Avenue, Urbana, IL, 61801, USA

    Klaus Schulten

  3. Department of Mathematics, Florida State University, Tallahassee, FL, 32306-3027, USA

    De Witt Sumners

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© 1996 Springer-Verlag New York, Inc.

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Schlick, T. (1996). Pursuing Laplace’s Vision on Modern Computers. In: Mesirov, J.P., Schulten, K., Sumners, D.W. (eds) Mathematical Approaches to Biomolecular Structure and Dynamics. The IMA Volumes in Mathematics and its Applications, vol 82. Springer, New York, NY. https://doi.org/10.1007/978-1-4612-4066-2_13

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  • DOI: https://doi.org/10.1007/978-1-4612-4066-2_13

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