Simulation of aqueous solutes using the adaptive solvent-scaling (AdSoS) scheme
OPEN ACCESS
Loading...
Author / Producer
Date
2023-12-21
Publication Type
Journal Article
ETH Bibliography
yes
Citations
Altmetric
OPEN ACCESS
Data
Rights / License
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 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).
Permanent link
Publication status
published
External links
Editor
Book title
Journal / series
Volume
159 (23)
Pages / Article No.
234102
Publisher
American Institute of Physics
Event
Edition / version
Methods
Software
Geographic location
Date collected
Date created
Subject
Organisational unit
Notes
Funding
175944 - A Combinatorial Computational Chemistry Approach to Force-Field Development (SNF)
Related publications and datasets
Is new version of: