O(N) continuous electrostatics solvation energies calculation method for biomolecules simulations

TL;DR

This paper introduces a new linear-scaling surface-based computational method for calculating biomolecular solvation energies efficiently and accurately, suitable for large systems and molecular dynamics applications.

Contribution

A novel O(N) method for biomolecular solvation energy calculation that is fast, accurate, and applicable to large and small molecules, with explicit reaction field potential evaluation.

Findings

Scales linearly with system size in time and memory

Achieves less than 5% error across various molecular configurations

Provides stable energy differences for molecular complex formation

Abstract

We report a development of a new fast surface-based method for numerical calculations of solvation energy of biomolecules with a large number of charged groups. The procedure scales linearly with the system size both in time and memory requirements, is only a few percent wrong for any molecular configurations of arbitrary sizes, gives explicit value for the reaction field potential at any point, provides both the solvation energy and its derivatives suitable for Molecular Dynamics simulations. The method works well both for large and small molecules and thus gives stable energy differences for quantities such as solvation energies of molecular complex formation.