From: Nathan A. Baker <baker@ch...> - 2004-04-09 12:40:40
Hi Sekwan --
We're currently working on that. Both UHBD and DelPhi (via WHATIF)
provide support for this; we're collaborating with Jens Nielsen (who
implemented the WHATIF routines) to develop a good pKa prediction
utility for APBS. Right now, you can use APBS to calculate intrinsic
pKa's (see the examples) but not actual values.
Sekwan Oh <ohsk75@...> (04-08-2004 21:53:38-0700):
>Can we see the different pH effects in the solvent like varying ionic
>If it's not directly possible, are there any alternative ways of doing it?
>Thank you :)
>apbs-users mailing list
End of message from Sekwan Oh.
Nathan A. Baker, Assistant Professor
Washington University in St. Louis School of Medicine
Dept. of Biochemistry and Molecular Biophysics
Center for Computational Biology
700 S. Euclid Ave., Campus Box 8036, St. Louis, MO 63110
Phone: (314) 362-2040, Fax: (314) 362-0234
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