Subject: Summary: protein ionization

From: "Victor Anisimov" <[email-masked]>
Date: Thu, 7 Jun 2001 14:12:31 +0200

Dear CCLers,

Some time ago I asked references on research papers modelling protein
ionization as a reaction on the solvent environment. Here are the responses.

Many thanks to Stanislaw Oldziej, Jordi Villa, and Paul Beroza.

With kind regards,
Victor.

==================================================
Victor Anisimov, PhD,
Senior Software Researcher - Computational Chemist
FQS Poland, a Fujitsu company
ul. Starowislna 13-15, 31-038 Krakow, Poland
Email: [email-masked]
Tel.(+48 12) 429-4345  Fax(+48 12) 429-6124
==================================================

From: "Stanislaw Oldziej (Wizytator Nowej Francji)" <[email-masked]>
>
> Have look at reference from our group.
>
> D.R. Ripoll, Yu. Vorobjev, A. Liwo, J.A. Vila and H.A. Scheraga.
> Coupling between folding and ionization equilibrium. Effects of pH on the
> conformational preferences of oligopeptides.
> {\it J. Mol. Biol.}, {\bf 1996}, 264, 779-783.
>
>
> Best regards from Gdansk
>
> Stanislaw Oldziej
>
> ===============================================================================
> Dr Stanislaw Oldziej
> Faculty of Chemistry,
> University of Gdansk, "Plucie to nie to samo co wolnosc wypowiedzi"
> Molecular Modelling Group
> Sobieskiego 18, 80-952 Gdansk
> POLAND
> tel:(048-58)-345-0361
> fax:(048-58)-341-0357
> ===============================================================================

From: "Jordi Villa" <[email-masked]>
>
> Check
>
> Consistent Calculations of pKa's of Ionizable Residues in Proteins: Semi-Microscopic and
> Macroscopic Approaches, Y. Y. Sham, Z. T. Chu and A. Warshel, J. Phys.
>      Chem. B 101, 4458-4472 (1997).
>
> Jordi
>
> --
> Jordi Villa i Freixa
> [email-masked]   http://laetro.usc.edu/wgroup/people/jorgevil
> Department of Chemistry, University of Southern California
> Los Angeles, CA, USA, 90089-1062
> Tlf: 1-(213)-740 7671 Fax: 1-(213)-740 2701

From: "Paul Beroza" <[email-masked]>
>
> Here's a reference for you:
>
> W.H. Richardson, C. Peng, D. Bashford, L. Noodleman and D.A. Case.
> Incorporating solvation effects into density functional theory:
> Calculation of absolute acidities. Int. J. Quant. Chem. 61, 207-217 (1997)
>
> Paul Beroza
> Telik, Inc.
> [email-masked]