The Prediction of Protein pK a's Using QM/MM:  The pK a of Lysine 55 in Turkey Ovomucoid Third Domain

A computational methodology for pK a predictions of small molecules based on an ab initio quantum mechanics (QM) description of the acid and a linearized Poisson−Boltzmann equation (LPBE) description of bulk solvation using the polarized continuum method is presented. This QM/LPBE method is capable...

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Veröffentlicht in:	The journal of physical chemistry. B 2002-04, Vol.106 (13), p.3486-3494
Hauptverfasser:	Li, Hui, Hains, Alexander W, Everts, Joshua E, Robertson, Andrew D, Jensen, Jan H
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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