AI Article Synopsis
- Coulomb interactions are significant in various processes in aqueous solutions but pose challenges for theoretical and computational approaches.
- Recent developments in local molecular field (LMF) theory aim to address these challenges by separating Coulomb interactions into strong short-range and long-range components, allowing for more accurate modeling.
- The short solvent (SS) model, derived from LMF theory, simplifies the understanding of interactions involving nucleobases and biologically relevant ions in water by focusing on short-range interactions only.
Article Abstract
Coulomb interactions play a crucial role in a wide array of processes in aqueous solutions but present conceptual and computational challenges to both theory and simulations. We review recent developments in an approach addressing these challenges─local molecular field (LMF) theory. LMF theory exploits an exact and physically suggestive separation of intermolecular Coulomb interactions into strong short-range and uniformly slowly varying long-range components. This allows us to accurately determine the averaged effects of the long-range components on the short-range structure using effective single particle fields and analytical corrections, greatly reducing the need for complex lattice summation techniques used in most standard approaches. The simplest use of these ideas in aqueous solutions leads to the short solvent (SS) model, where both solvent-solvent and solute-solvent Coulomb interactions have only short-range components. Here we use the SS model to give a simple description of pairing of nucleobases and biologically relevant ions in water.
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| http://dx.doi.org/10.1021/acs.jpcb.2c06988 | DOI Listing |
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