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Ab Initio Molecular Dynamics Simulations of Biologically Relevant Systems

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Handbook of Materials Modeling

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Abstract

Ab initio (Car-Parrinello) molecular dynamics (AIMD) simulations [1] are increasingly used to investigate structural, dynamical, energetic and electronic properties of biomolecules. At opposite to classical MD simulations, in this approach the underlying potential energy surface is calculated directly from first-principles. This leads to a parameter free molecular dynamics, where interatomic forces are not empirically derived, but are evaluated from electronic structure calculations as the simulations proceeds.

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Authors and Affiliations

  1. International School for Advanced Studies (SISSA/ISAS) and INFM Democritos Center, Trieste, Italy

    Alessandra Magistrate & Paolo Carloni

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  1. Alessandra Magistrate
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  2. Paolo Carloni
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Editors and Affiliations

  1. Massachusetts Institute of Technology, USA

    Sidney Yip

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Magistrate, A., Carloni, P. (2005). Ab Initio Molecular Dynamics Simulations of Biologically Relevant Systems. In: Yip, S. (eds) Handbook of Materials Modeling. Springer, Dordrecht. https://doi.org/10.1007/978-1-4020-3286-8_14

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