NSF Award
1818748
In the past two decades, implicit solvent models are of tremendous importance to the biomolecular<br/>modeling community with thousands of exemplary applications in the literature due to their low<br/>computational cost and relatively high accuracy. The accuracy of implicit solvent models depends<br/>on the geometric description of the solute-solvent interface and the solvent dielectric profile that<br/>is defined near the molecules. Successful implementations of the proposed model in this project with<br/>realistically generated solute-solvent smooth boundaries will greatly improve the accuracy and<br/>efficiency of these implicit solvent models. This investigation will be directly integrated into existing<br/>implicit solvent software and visualization packages to ensure extensive usages by an established<br/>user community of researchers in chemistry, physics, and biology. Moreover, the proposed work will present <br/>an unconventional computational method for diffuse interface models applied to spatial multiscale modeling <br/>in mathematical biology. Successful development of the proposed work will become a valuable computational<br/>tool for studying the transition between regions described by discrete and continuum models. <br/>The outcome will have potential impacts across a wide range of scientific fields such as multiscale<br/>modeling in cancer research and drug design. <br/><br/><br/>The goal of this project is to develop a novel computational method for diffuse interface models of<br/>implicit solvation of biomolecules. The computational approach will be mathematically rigorous and<br/>computationally efficient to generate physically realistic solute-solvent smooth boundaries by free<br/>energy minimization. To this end, an innovative construction is proposed to transform a variational<br/>problem subject to bounded admissible functions into an equivalent unconstrained problem so<br/>that the traditional Euler-Lagrange Equation can be applied directly. This new computational<br/>formulation will be implemented with advanced computational algorithms to ensure their accuracy,<br/>stability, and efficiency, and it will be validated by several common biomolecular modeling tasks.<br/><br/>This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.
