A new approach to constrained total variation solvation models and the study of solute-solvent interface profiles

TL;DR

This paper introduces a constrained variational implicit solvation model that ensures a unique solute-solvent interface, enabling detailed analysis of interface profiles and accurate solvation energy predictions validated by biomolecular modeling tasks.

Contribution

A new constrained VISM with proven existence, uniqueness, and regularity of the solute-solvent interface, addressing limitations of previous models.

Findings

Model ensures unique solute-solvent interfaces.

Numerical results match experimental solvation energies.

Validated on biomolecular modeling tasks.

Abstract

In the past decade, variational implicit solvation models (VISM) have achieved great success in solvation energy predictions. However, all existing VISMs in literature lack the uniqueness of an energy minimizing solute-solvent interface and thus prevent us from studying many important properties of the interface profile. To overcome this difficulty, we introduce a new constrained VISM and conduct a rigorous analysis of the model. Existence, uniqueness and regularity of the energy minimizing interface has been studied. A necessary condition for the formation of a sharp solute-solvent interface has been derived. Moreover, we develop a novel approach to the variational analysis of the constrained model, which provides a complete answer to a question in our previous work [55]. Model validation and numerical implementation have been demonstrated by using several common biomolecular modeling tasks. Numerical simulations show that the solvation energies calculated from our new model match the experimental data very well.