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Electrostatic interactions are crucial for both the accuracy and performance of atomistic biomolecular simulations. In this chapter we review well-established methods and current developments aiming at efficiency and accuracy. Specifically, we review the classical Ewald summations, particle-particle particle-method particle-method Ewald algorithms, multigrid, fast multipole, and local methods. We also highlight some recent developments targeting more accurate, yet classical, representation of the molecular charge distribution.


G Andrés Cisneros, Volodymyr Babin, Celeste Sagui. Electrostatics interactions in classical simulations. Methods in molecular biology (Clifton, N.J.). 2013;924:243-70

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PMID: 23034752

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