A New DelPhi Feature for Modeling Electrostatic Potential around Proteins: Role of Bound Ions and Implications for Zeta-Potential

• DOI: 10.1021/acs.langmuir.6b04430
• Publication Date: 2017-02-09T15:41:39Z
• Authors: Arghya Chakravorty; Zhe Jia; Lin Li; Emil Alexov
• Keywords: Zeta potential; Electrostatics; Feature (linguistics)

A new feature of the popular software DelPhi is developed and reported, allowing for computing surface averaged electrostatic potential (SAEP) macromolecules. The user given option to specify distance from van der Waals where will be outputted. In conjunction with DelPhiPKa BION server, can adjust charges titratable groups according specific pH values, add explicit ions bound macromolecular surface. This approach applied a set four proteins "experimentally" delivered zeta (ζ)-potentials at different values salt concentrations. It has been demonstrated that protocol capable predicting ζ-potentials in case relatively large net charges. less successful low work demonstrates charges, should collected distances about 4 Å away vdW added binding energy cutoff larger than 1-2kT, order accurately predict ζ-potentials. conditions substantiate this effect on SAEP.