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Input files for binding energy calculations in "Coupling finite and boundary element methods to solve the Poisson--Boltzmann equation for electrostatics in molecular solvation" - MaRDI portal

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Input files for binding energy calculations in "Coupling finite and boundary element methods to solve the Poisson--Boltzmann equation for electrostatics in molecular solvation"

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DOI10.5281/zenodo.8393170Zenodo8393170MaRDI QIDQ6699433

Dataset published at Zenodo repository.

Author name not available (Why is that?)

Publication date: 29 September 2023

Copyright license: No records found.



Description

Input files (meshes, pqr, cavities)for binding energy calculations in the manuscript Coupling finite and boundary element methods to solve the Poisson--Boltzmann equation for electrostatics in molecular solvation (preprint athttps://arxiv.org/abs/2305.11886). Thisdata set of molecular structures was originally proposed by Harris, R.C., Boschtisch, A.H., and Fenley, M.O., JCTC 9 (8) (2013) (https://doi.org/10.1021/ct300765w). Scripts to generate results are available inhttps://github.com/MichalBosy/FEM_BEM_coupling/.






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