Solvation models: theory and validation.

Area of Science:

• Computational chemistry and biophysics
• Molecular modeling and simulation
• Cellular system energetics

Background:

• Water significantly influences cellular phenomena like molecular recognition and protein folding.
• Accurate calculation of solvation effects is vital for predicting binding affinities and modes in drug discovery.
• Existing solvation models face challenges in capturing hydration changes during solute binding.

Purpose of the Study:

• To review challenges in developing accurate solvation models.
• To emphasize continuum models, boundary element solutions to the Poisson equation, and nonpolar solvation models.
• To discuss efforts in evaluating and improving solvation models using benchmarking data.

Main Methods:

• Focus on continuum solvation models.
• Detailed discussion of boundary element solutions to the Poisson equation.
• Exploration of nonpolar solvation models and their importance.
• Analysis of solvation model performance in SAMPL blind challenges.

Main Results:

• Benchmarking through SAMPL challenges has guided improvements in solvation models.
• Boundary element methods and nonpolar solvation models are increasingly important areas.
• Evaluation of models reveals limitations, biases, and potential improvement directions.

Conclusions:

• Advancements in solvation modeling are critical for computational biology and chemistry.
• Continued evaluation and refinement of models are necessary for reliable predictions.
• The SAMPL challenges provide a valuable framework for assessing and advancing solvation models.