… issue by introducing grid inhomogeneous solvation theory (GIST), which discretizes the
equations of inhomogeneous solvation theory (IST) onto a three-dimensional grid situated in the …

… Grid Inhomogeneous Solvation Theory (GIST) has proven … already present in the
inhomogeneous solvation theory. Here, … of ten different solvent molecules solvated within each …

… Receptor desolvation in the CcP-gateless cavity using grid-based inhomogeneous solvation
theory. (A) Upon ligand binding, ordered water can be displaced, remain unaffected, or …

… Grid Inhomogeneous Solvation Theory (GIST), which discretizes the equations of Inhomogeneous
Solvation Theory on a 3D grid in a … Here, the solvent volume is divided into small grid …

… solvation properties involving more than one solvent species. Here, we present an extension
to grid inhomogeneous solvation theory (… , we compute the solvation energy as well as first …

… grid inhomogeneous solvation theory (GIST) with or without cosolutes. Our analysis indicated
that (i) cosolutes increased the free energy of water molecules around DNA by disrupting …

… over grid inhomogeneous solvation theory (GIST) is its lower calculation cost. The theoretical
… The fundamental assumptions within the theory of inhomogeneous solvation theory (IST)-…

… grid inhomogeneous solvation theory. Free energies of water molecules solvating the
minor groove of dsDNAs are lower than those near ssDNAs, while water molecules should be …

… The grid inhomogeneous solvation theory (GIST) method requires the often time‐consuming
calculation of water–water and water‐solute energy on a grid. Previous efforts to speed up …

Grid Inhomogeneous Solvation Theory (GIST) maps out solvation thermodynamic properties
on a fine meshed grid and provides a statistical mechanical formalism for thermodynamic …