A Poisson-Boltzmann Study of Charge Insertion in an Enzyme Active Site: The Effect of Dielectric Relaxation

Journal of Physical Chemistry B

Volumn 103, Issue 29, 1999, Pages 6142-6156

  Simonson, Thomas ^a   Archontis, Georgios ^b,c   Karphis, Martin ^b,d  

^a INSTITUT DE GÉNÉTIQUE ET DE BIOLOGIE MOLÉCULAIRE ET CELLULAIRE   (France)

^b UNIVERSITÉ DE STRASBOURG   (France)

^c UNIVERSITY OF CYPRUS   (Cyprus)

^d HARVARD UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000875502     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp991354j     Document Type: Article

References (52)

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51. f, χ(r) = (∈(r) - 1)/(4π) is the real-space susceptibility, and the brackets on the right denote the usual product between (square-integrable) functions. This derivation assumes the solute-solvent interface has a finite width and the dielectric constant ∈(r) is a smooth function of position; if desired, one can now make the interface width go to zero and transform the expressions accordingly, in which case the induced surface charge appears.
52. To perform the interpolation, we assume the relaxation free energy for charge insertion into a homogeneous medium depends on the dielectric constant ∈ through a term A(1 - 1/∈), and the constant A is fitted to the step 2a data in Table 2.