From Implicit to Explicit: An Interaction-Reorganization Approach to Molecular Solvation Energy.

ABSTRACT: Accurate calculation of solvation energies has long fascinated researchers, but complex interactions within bulk water molecules pose significant challenges. Currently, molecular solvation energy calculations are mostly based on implicit solvent approximations in which the solvent molecules are treated as continuum dielectric media. However, the implicit solvent approach is not ideal because it lacks certain real solvation effects, such as that of the first solvation shell, etc. Here, we propose an explicit solvent approach, interaction-reorganization solvation (IRS) method, for molecular solvation energy calculations. The IRS approach achieves predictive accuracy comparable to that of the widely recognized solvation model based on the density (SMD) method and is significantly more accurat

SUBMITTER: Huang K 

PROVIDER: S-EPMC11674157 | biostudies-literature | 2024 Dec

REPOSITORIES: biostudies-literature