Investigation of water-mediated intermolecular interactions with the adaptive resolution simulation technique

Area of Science:

• Computational Chemistry
• Molecular Dynamics
• Biophysics

Background:

• Understanding solvation shells is crucial for predicting molecule-molecule interactions.
• Water's role as a mediator in chemical processes is complex and requires accurate modeling.
• Existing simulation methods may not efficiently capture the varying resolution needed for solvation studies.

Purpose of the Study:

• To employ the Adaptive Resolution Simulation (AdResS) technique to define the spatial extent of water-mediated effects in solute-solute interactions.
• To establish a method for determining the intermolecular distance at which water-mediated effects become significant.
• To validate the AdResS approach for modeling solvation shells and their impact on interactions.

Main Methods:

• Utilizing the Adaptive Resolution Simulation (AdResS) technique to model molecular systems.
• Identifying the solvation shell around solutes where atomistic detail is necessary.
• Treating the surrounding water as a thermodynamic bath at a macroscopic level.
• Calculating the solute-solute potential of mean force for various solutes.

Main Results:

• AdResS successfully distinguishes regions where atomistic water details are relevant (solvation shell) from the bulk solvent.
• The sum of the radii of the identified solvation shells accurately predicts the onset of water-mediated effects between solutes.
• Demonstrated the technical capability of AdResS for this specific application.

Conclusions:

• The AdResS method provides a robust framework for quantifying the influence of solvation shells on intermolecular interactions.
• The findings offer a predictive model for the distance-dependent relevance of water-mediated effects.
• Results can inform the development of more efficient coarse-grained models for biomolecular simulations.