Simulation of Aqueous Solutes Using the Adaptive Solvent-Scaling (AdSoS) Scheme
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Date
2023-11-22Type
- Working Paper
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Abstract
The Adaptive Solvent-Scaling (AdSoS) scheme [J. Chem. Phys. 155 (2021) 094107] is an adaptive-resolution approach for performing simulations of a solute embedded in a fine- grained (FG) solvent region surrounded by a coarse-grained (CG) solvent region, with a continuous FG↔CG switching of the solvent resolution across a buffer layer. Instead of relying on a distinct CG solvent model, AdSoS is based on CG models defined by a dimensional scaling of the FG solvent by a factor s, accompanied by the s-dependent modulation of its mass and interaction parameters. The latter changes are designed to achieve an isomorphism between the dynamics of the FG and CG models, and to preserve the dispersive and dielectric solvation properties of the solvent with respect to a solute at FG resolution. As a result, the AdSoS scheme minimizes the thermodynamic mismatch between the different regions of the adaptive-resolution system. The present article generalizes the scheme initially introduced for a pure atomic liquid in slab geometry to more practically relevant situations involving: (i) a molecular dipolar solvent (e.g. water); (ii) a radial geometry (i.e. spherical rather than planar layers); and (iii) the inclusion of a solute (e.g. water molecule, dipeptide, ion or ion pair). Show more
Permanent link
https://doi.org/10.3929/ethz-b-000644904Publication status
publishedExternal links
Journal / series
ChemRxivPublisher
Cambridge Univ. PressOrganisational unit
09458 - Riniker, Sereina Z. / Riniker, Sereina Z.
08820 - Hünenberger, Philippe (Tit.-Prof.)
Funding
175944 - A Combinatorial Computational Chemistry Approach to Force-Field Development (SNF)
Related publications and datasets
Is previous version of: http://hdl.handle.net/20.500.11850/649283
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