Title of article
Application of an integrated MOZYME+DFT method to pKa calculations for proteins
Author/Authors
Ohno، نويسنده , , K and Kamiya، نويسنده , , N and Asakawa، نويسنده , , N and Inoue، نويسنده , , Y and Sakurai، نويسنده , , M، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2001
Pages
6
From page
387
To page
392
Abstract
We propose an integrated MOZYME + DFT method for calculation of the pKa values of ionizable residues in a protein. The method is applied to two protein systems, bacteriorhodopsin (bR) and ribonuclease T1. It is shown that the present method reproduces the experimental pKa values of several targeted residues better than other conventional methods. Thus, it is available for pKa calculation for large molecular systems.
Journal title
Chemical Physics Letters
Serial Year
2001
Journal title
Chemical Physics Letters
Record number
1776348
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