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Cover Image, Volume 36, Issue 29
Publication year - 2015
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.24220
Subject(s) - cover (algebra) , protonation , poisson–boltzmann equation , electrostatics , solvation , chemistry , crystallography , computer science , combinatorics , computational chemistry , mathematics , physics , molecule , quantum mechanics , ion , mechanical engineering , engineering
Electrostatics are the most important intermolecular interactions, governing polarization, formation of hydrogen bonds, solvation energies and equilibria of redox, tautomer, and protonation reactions. Computing protonation in proteins is particularly challenging. It is performed by using dielectricmedia. The electrostatic energies of such systems are computed by solving the Poisson‐Boltzmann equation. The protein surface is approximated by faces of small cubes (left) or triangles (right). On page 2147 (DOI: 10.1002/jcc.24053 ), Ilkay Sakalli and Ernst‐Walter Knapp use triangles to cover the volume by tetrahedrons utilizing a finite element method yielding less equations for the PBE needed to compute pKa values.