Encyclopedia of Applied and Computational Mathematics

2015 Edition
| Editors: Björn Engquist

Applications to Real Size Biological Systems

  • Christophe Chipot
Reference work entry
DOI: https://doi.org/10.1007/978-3-540-70529-1_273

Mathematics Subject Classification

65Y05; 68U20; 70F10; 81V55; 82-08; 82B05; 92-08


High-Performance Computer Simulations of Molecular Assemblies of Biological Interest

Short Definition

Arguably enough, structural biology and biophysics represent the greatest challenge for molecular dynamics, owing to the size of the biological objects of interest and the time scales spanned by processes of the cell machinery wherein they are involved. Here, molecular dynamics (MD) simulations are discussed from a biological perspective, emphasizing how the endeavor to model increasingly larger molecular assemblies over physiologically relevant times has shaped the field. This entry shows how the race to dilate the spatial and temporal scales has greatly benefitted from groundbreaking advances on the hardware, computational front, as well as on the algorithmic front. The current trends in the field, boosted by cutting-edge achievements, provide the basis for a prospective outlook into the...

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Image of the HIV virus capsid courtesy of Juan R. Perilla and Klaus J. Schulten, Theoretical and Computational Biophysics Group, University of Illinois Urbana-Champaign.


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Copyright information

© Springer-Verlag Berlin Heidelberg 2015

Authors and Affiliations

  • Christophe Chipot
    • 1
    • 2
  1. 1.Laboratoire International Associé CNRS, UMR 7565Université de LorraineVandœuvre-lès-NancyFrance
  2. 2.Theoretical and Computational Biophysics GroupBeckman Institute for Advanced Science and Technology, University of Illinois at Urbana-ChampaignUrbana-ChampaignUSA