3D RISM theory with fast reciprocal-space electrostatics

The Journal of Chemical Physics
Jochen Heil, Stefan M Kast

Abstract

The calculation of electrostatic solute-solvent interactions in 3D RISM ("three-dimensional reference interaction site model") integral equation theory is recast in a form that allows for a computational treatment analogous to the "particle-mesh Ewald" formalism as used for molecular simulations. In addition, relations that connect 3D RISM correlation functions and interaction potentials with thermodynamic quantities such as the chemical potential and average solute-solvent interaction energy are reformulated in a way that calculations of expensive real-space electrostatic terms on the 3D grid are completely avoided. These methodical enhancements allow for both, a significant speedup particularly for large solute systems and a smoother convergence of predicted thermodynamic quantities with respect to box size, as illustrated for several benchmark systems.

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Citations

Apr 17, 2016·The Journal of Chemical Physics·Christoph HölzlStefan M Kast
Jul 15, 2015·The Journal of Physical Chemistry. a·Alexei MatveevNotker Rösch
Aug 4, 2018·Journal of Computer-aided Molecular Design·Nicolas TielkerStefan M Kast
Jun 16, 2017·Science Translational Medicine·Dennis PlenkerMartin L Sos
Jan 26, 2020·Journal of Computer-aided Molecular Design·Nicolas TielkerStefan M Kast
Jul 2, 2016·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Florian Mrugalla, Stefan M Kast
Jun 30, 2021·Journal of Chemical Theory and Computation·Sebastian EhlertStefan Grimme
May 24, 2019·Journal of Chemical Information and Modeling·David SchallerGerhard Wolber
Nov 15, 2017·The Journal of Physical Chemistry. B·Alexander B KuhnLars V Schäfer
Aug 8, 2017·Journal of Chemical Theory and Computation·Rasmus A X PerssonMatthias Heyden

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