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9. Molecular Dynamics Simulations in Biology, Chemistry and Physics

  • Part II Simulation from Nanoscopic Systems to Macroscopic Materials
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Book cover Computational Materials Science

Part of the book series: Lecture Notes in Physics ((LNP,volume 642))

Abstract

We review recent progress in understanding fundamental processes in biology, chemistry and physics on the basis of ab initio and molecular dynamics simulations. The first step of the visual process involving the excitation of bovine rhodopsin after absorption of light is taken as an example from biochemistry to demonstrate what is nowadays possible to simulate numerically. The act of freezing of water has recently been simulated, for the first time successfully, by scientists from chemistry. Martensitic transformation in bulk and nanophase materials, a typical and hitherto not completely solved problem from solid state physics, is used to illustrate the achievements of multimillion atoms simulations.

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Authors and Affiliations

  1. Institute of Physics, University of Duisburg–Essen, 47048 Duisburg, Germany

    P. Entel, W.A. Adeagbo, M. Sugihara, G. Rollmann, A.T. Zayak & M. Kreth

  2. Los Alamos National Laboratory, T–11, MS B262, Los Alamos, NM 87545, USA

    K. Kadau

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  1. P. Entel
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  2. W.A. Adeagbo
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  3. M. Sugihara
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  4. G. Rollmann
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  5. A.T. Zayak
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  6. M. Kreth
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  7. K. Kadau
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W. Hergert M. Däne A. Ernst

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Entel, P. et al. 9. Molecular Dynamics Simulations in Biology, Chemistry and Physics. In: Hergert, W., Däne, M., Ernst, A. (eds) Computational Materials Science. Lecture Notes in Physics, vol 642. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-540-39915-5_9

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