Innovations in Biomolecular Modeling and Simulations
Chapter 4: Integral Equation Theory of Biomolecules and Electrolytes
Published:01 May 2012
T. Luchko, I. S. Joung, and D. A. Case, in Innovations in Biomolecular Modeling and Simulations, ed. T. Schlick and T. Schlick, The Royal Society of Chemistry, 2012, vol. 1, ch. 4, pp. 51-86.
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The so-called three-dimensional version (3D-RISM) can be used to describe the interactions of solvent components (here we treat water and ions) with a chemical or biomolecular solute of arbitrary size and shape. Here we give an overview of the current status of such models, describing some aspects of “pure” electrolytes (water plus simple ions) and of ionophores, proteins and nucleic acids in the presence of water and salts. Here we focus primarily on interactions with water and dissolved salts; as a practical matter, the discussion is mostly limited to monovalent ions, since studies of divalent ions present many difficult problems that have not yet been addressed. This is not a comprehensive review, but covers a few recent examples that illustrate current issues.