Modeling water, the hydrophobic effect, and ion solvation

Area of Science:

• Physical Chemistry
• Biophysics
• Computational Chemistry

Background:

• Water is crucial for biomolecular structure, function, and drug interactions.
• Theoretical and computational models have advanced water understanding over 50 years.
• Existing models often focus on fine-scale details, increasing computational cost.

Purpose of the Study:

• To review the perspective from simple physical models of water.
• To explain how water's physical properties derive from its geometry and hydrogen bonding.
• To highlight the utility of simpler models for understanding water as a pure liquid and solvent.

Main Methods:

• Review of theoretical and computational modeling approaches.
• Focus on simplified physical models of water.
• Analysis of global properties like thermodynamics, phase diagram, and solvation.

Main Results:

• Different water models capture various aspects of water's behavior.
• Simplified models provide insights into global properties with less computational expense.
• Geometric and hydrogen bonding properties dictate water's physical and solvation characteristics.

Conclusions:

• Simplified water models complement complex models, offering valuable insights.
• This approach can lead to more tractable models for biomolecular simulations.
• Understanding water's fundamental properties is key to advancing biomolecular science.