Accurate Boundary Integral Formulations for the Calculation of Electrostatic Forces with an Implicit-Solvent Model
Entity
UAM. Departamento de Física Teórica de la Materia CondensadaPublisher
American Chemical SocietyDate
2023-05-23Citation
10.1021/acs.jctc.3c00021
Journal of Chemical Theory and Computation 19.10 (2023): 2996-3006
ISSN
1549-9618DOI
10.1021/acs.jctc.3c00021Funded by
Financial support for this project was provided by Universidad Técnica Federico Santa María through Project PI-LIR-2020-10. C.D.C. acknowledges the support from CCTVal through ANID PIA/APOYO AFB220004. H.V.G. is thankful for the financial support by the Slovenian Research Agency (Funding No. P1-0055) and the financial support of the Community of Madrid and the European Union through the European Regional Development Fund (ERDF), financed as part of the Union response to COVID-19 pandemicEditor's Version
https://doi.org/10.1021/acs.jctc.3c00021Subjects
Accurate boundary; electrostatic forces; implicit-solvent model; FísicaRights
© 2023 American Chemical SocietyAbstract
An accurate force calculation with the Poisson-Boltzmann equation is challenging, as it requires the electric field on the molecular surface. Here we present a calculation of the electric field on the solute-solvent interface that is exact for piecewise linear variations of the potential and analyze four different alternatives to compute the force using a boundary element method. We performed a verification exercise for two cases: the isolated and two interacting molecules. Our results suggest that the boundary element method outperforms the finite difference method, as the latter needs a much finer mesh than in solvation energy calculations to get acceptable accuracy in the force, whereas the same surface mesh as in a standard energy calculation is appropriate for the boundary element method. Among the four evaluated alternatives of force calculation, we saw that the most accurate one is based on the Maxwell stress tensor. However, for a realistic application, like the barnase-barstar complex, the approach based on variations of the energy functional, which is less accurate, gives equivalent results. This analysis is useful toward using the Poisson-Boltzmann equation for force calculations in applications where high accuracy is key, for example, to feed molecular dynamics models or to enable the study of the interaction between large molecular structures, like viruses adsorbed onto substrates
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Google Scholar:Addison-Smith, Ian
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Vargas Guzmán, Horacio Andrés
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Cooper, Christopher D.
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