O(NlogN) Continuous electrostatics method for fast calculation of solvation energies of biomolecules
Year: 2010
Type: article
Abstract: We report the development of a new, fast, surface-based method for numerical calculations of the 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, produces explicit values for the reaction field potential and stable values of the polar energy within only a few percent error margin practically for any molecular configurations. The method works well both for large and small molecules and thus gives stable energy differences for quantities such as the polar energy contributions to molecular complex formation energies.
DOI: 10.1002/jcc.21719
Institution: Kurchatov Institute
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W2075701272