Application of an integrated MOZYME plus DFT method to pKa calculations for proteins

Authors
Ohno, K Kamiya, N Asakawa, N Inoue, Y Sakurai, M
Citation
K. Ohno et al., Application of an integrated MOZYME plus DFT method to pKa calculations for proteins, CHEM P LETT, 341(3-4), 2001, pp. 387-392
Citations number
27
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
CHEMICAL PHYSICS LETTERS
ISSN journal
00092614 → ACNP
Volume
341
Issue
3-4
Year of publication
2001
Pages
387 - 392
Database
ISI
SICI code
0009-2614(20010622)341:3-4<387:AOAIMP>2.0.ZU;2-3
Abstract
We propose an integrated MOZYME + DFT method for calculation of the pKa val ues of ionizable residues in a protein. The method is applied to two protei n 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. (C) 2001 Elsevier Science B.V. All rights reserved.