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Cover Image, Volume 38, Issue 8
Publication year - 2017
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.24753
Subject(s) - computer science , cover (algebra) , electrostatics , constraint (computer aided design) , computational science , computer graphics (images) , theoretical computer science , visualization , volume (thermodynamics) , chemistry , artificial intelligence , physics , mathematics , geometry , quantum mechanics , mechanical engineering , engineering
Introduced by Xie and coworkers on page 541 (DOI: 10.1002/jcc.24703 ), SMPBS ( smpbs.math.uwm.edu ) is a web server for computing and visualizing biomolecular electrostatics using finite element solvers of the size modified Poisson‐Boltzmann equation (SMPBE). SMPBS features an interactive, hardware‐accelerated molecular visualization viewer, based on the 3Dmol.js library, that allows computed electrostatics to be directly mapped onto an irregular triangular mesh of a molecular surface.The interface also enables efficient calculation of electrostatic solvation and binding free energies. Furthermore, SMPBE efficiently allows minimizing a new objective electrostatic free energy subject to an ionic size constraint, and thus can be used as a more versatile substitute for classic PBE.