Electrostatics in biomolecular simulations : where are we now and where are we heading?

M.E.J. Karttunen, J. Rottler, I. Vattulainen, C. Sagui

    Research output: Contribution to journalArticleAcademicpeer-review

    63 Citations (Scopus)

    Abstract

    Chapter 2. In this review, we discuss current methods and developments in the treatment of electrostatic interactions in biomolecular and soft matter simulations. We review the current ‘work horses’, namely, Ewald summation based methods such the Particle-Mesh Ewald, and others, and also newer real-space methods such as multigrid methods, and local algorithms for Coulomb's law. We also pay attention to boundary conditions. Although periodic boundary conditions are used most commonly, it is often desirable to have systems that are confined or have boundaries. Finally, we briefly describe some current and available software for the computation of electrostatics in biomolecular and soft matter simulations.
    Original languageEnglish
    Pages (from-to)49-89
    JournalCurrent Topics in Membranes
    Volume60
    DOIs
    Publication statusPublished - 2008

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