Enlarged Surface Meshes and Normalization Conditions for Columns and Rows of Matrices in the COSMO Method

TL;DR

This paper introduces enlarged surface meshes and normalization techniques for the COSMO method, enabling faster and more accurate calculations of solvation energies and Born radii in computational chemistry.

Contribution

It extends normalization and surface mesh enlargement methods from PCM to COSMO, improving computational efficiency and accuracy.

Findings

Enlarged surface meshes do not reduce accuracy in COSMO.

The methods significantly improve calculation speed.

Numerical accuracy is notably enhanced.

Abstract

Earlier, normalization conditions for the columns of the PCM (Polarized Continuum Model) were determined and a method of enlarged surface meshes was developed. We developed similar methods for the COSMO (COnductor like Screening MOdel). These methods make it possible to introduce larger surface meshes without loss of accuracy and perform fast calculations of the solvation energy and the Born radii in the SGB (Surface Generalized Born) method. In addition, the corrections proposed in this work provide a significant enhancement in the accuracy of numerical calculations.