Subject: Summary of answers to pKa question

From: "Mary O'Connor" <[email-masked]>
Date: Fri, 29 Jun 2001 11:20:01 -0400

I thank everyone who responded to me regarding the calculation of pKas
> from thermodynamic constants:

1.)Simon Cross suggested using a Linear Interpolation energy algorithm
> from MD simulations.

2.)Andrew Pudzianowski kindly sent me a copy of his poster from a recent
ACS conference in which he explained his method for obtaining pKas from
solvated and unsolvated structures in the Schrodinger program.

3.)Pierre Vitorge suggested calculating the delta G's of the species,
but reminded me that solvent effects are very important, and suggested
that MD simulations are best. However, he also suggested building a
relative pKa scale using the calculated pKa minus a known pKa.

These summaries are bruef (due to the length of the replies from my
respondents), and I will be happy to give more details if requested.

Thanks to everyone.

Mary O'Connor
Doctoral Candidate
Rutgers University
New Brunswick, NJ 08903 USA