Efficient evaluation of the effective dielectric function of a macromolecule in aqueous solution

We propose an analytical approach to calculate the effective dielectric function of proteins in aqueous solution. The screening effect if quantified by a measure of enclosure which is based on the distribution of solute atomic volumes around a pair of charges in a macromolecule. For protein conforma...

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Veröffentlicht in:	Journal of computational chemistry 2003-11, Vol.24 (15), p.1936-1949
Hauptverfasser:	Haberthür, Urs, Majeux, Nicolas, Werner, Philipp, Caflisch, Amedeo
Format:	Artikel
Sprache:	eng
Schlagworte:	analytical electrostatic interaction (AEI) continuum dielectric effective dielectric constant Electric Conductivity generalized Born approach implicit solvent Macromolecular Substances Mathematics Models, Biological Models, Theoretical Protein Conformation Proteins - chemistry solvation energy Water - chemistry
Online-Zugang:	Volltext
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