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mFES: a molecular Finite Element Solver

mFES calculates the molecular surface using triangular Finite Elements (FE) and meshes the volume of these proteins with tetrahedrons. Electrostatic potential energies are calculated based on the implicit solvent model solving the linear Poisson-Boltzmann equation. These potentials can be saved as OpenDX files or other text format to solve many problems in computational chemistry.

In brief, mFES provides:

  • Accurate potential energies using different dielectric constants ε.

  • Is performing energy difference calculations ΔG (e.g. solvation energy calculations).

  • Regularized molecular surfaces for visualization or modification (STL or VOL files).

Installation instructions and files can be obatined on request



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Protein Electrostatics 2016

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Selected publications

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Aysam Guerler, Connie Wang and E. W. Knapp

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Alok Juneja, Henning Riedesel, Milan Hodoscek and E. W. Knapp

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Gegham Galstyan and E. W. Knapp

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Ilkay Sakalli and E. W. Knapp

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