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A self-consistent, microenvironment modulated screened coulomb potential approximation to calculate pH-dependent electrostatic effects in proteins.

An improved approach is presented for calculating pH-dependent electrostatic effects in proteins using sigmoidally screened Coulomb potentials (SCP). It is hypothesized that a key determinant of seemingly aberrant behavior in pKa shifts is due to the properties of the unique microenvironment around...

Ausführliche Beschreibung

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Bibliographische Detailangaben
Hauptverfasser: Mehler, E L, Guarnieri, F
Format: Artigo
Sprache:Inglês
Veröffentlicht: 1999
Schlagworte:
Online Zugang:https://ncbi.nlm.nih.gov/pmc/articles/PMC1300308/
https://ncbi.nlm.nih.gov/pubmed/10388736
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