<html>
A student in my lab, Sameer Varma, has just published on the problem of
computing ionization states in situations where multiple titratable
residues interact electrostatically with each other. It is at
<br><br>
Sameer Varma and Eric Jakobsson <br>
<b>Ionization States of Residues in OmpF and Mutants: Effects of
Dielectric Constant and Interactions between Residues</b> <br>
Biophys. J. 2004 86: 690-704.
<font color="#0000FF"><u>[Abstract]</u></font>
<font color="#0000FF"><u>[Full Text]</u></font> <br><br>
Eric <br><br>
<br><br>
At 06:47 PM 1/31/2004 +0100, you wrote:<br>
<blockquote type=cite class=cite cite><font face="arial" size=2>Hi Gromacs Community...!</font><br>
<br>
<font face="arial" size=2>I've been working on an additional module for Gromacs which will be able to add protons to your </font><br>
<font face="arial" size=2>periodic box and predict effects of protonation on protein (depending on K</font><font face="arial" size=1>a </font><font face="arial" size=2>of amino acids) - calculate </font><br>
<font face="arial" size=2>pI of polipeptide (I have to discuss my method with other people from my University ) . </font><br>
<font face="arial" size=2>I'll relase the beta version of this module at the very beginning of the March... I hope it will work properly.</font><br>
<br>
<font face="arial" size=2>Best regards !!!</font><br>
<br>
<font face="arial" size=2>Kamil Tamiola</font><br>
<font face="arial" size=2>Univeristy of Wroclaw</font><br>
<font face="arial" size=2>POLAND</font><br>
<br>
</blockquote>
<x-sigsep><p></x-sigsep>
---------------------------------<br>
Eric Jakobsson, Ph.D.<br>
Professor, Department of Molecular and Integrative Physiology, and of Biochemistry<br>
Senior Research Scientist, National Center for Supercomputing Applications<br>
Professor, Beckman Institute for Advanced Science and Technology<br>
4021 Beckman Institute, mc251<br>
405 N. Mathews Avenue<br>
University of Illinois, Urbana, IL 61801<br>
ph. 217-244-2896 fax 217-244-2909<br><br>
(Currently on leave to NIH to serve as Director of Center for Bioinformatics and Computational Biology at the National Institute of General Medical Sciences and Chair of the NIH Biomedical Information Science and Technology Initiative Consortium. Usual schedule is four days a week at NIH and three days a week at Illlinois.)<br><br>
<br>
</html>