From owner-chemistry@ccl.net Sun Mar 21 10:30:00 2010
From: "Gustavo Mercier gamercier]![yahoo.com" <owner-chemistry(a)server.ccl.net>
To: CCL
Subject: CCL: PCM and pH
Message-Id: <-41501-100321085747-3330-GOXA3ISrB5qHh56l2IqFAg(a)server.ccl.net>
X-Original-From: "Gustavo  Mercier" <gamercier###yahoo.com>
Date: Sun, 21 Mar 2010 08:57:43 -0400


Sent to CCL by: "Gustavo  Mercier" [gamercier|,|yahoo.com]
Hi!

I am interested in running PCM calculations using variable pH. I did a quick STN search and came empty handed.

1. Has someone worked on such modeling scheme?
2. If not, what alternatives are there using continuum models for solvation with variable pH?

Thanks!
G. Mercier
gamercier ~ yahoo.com
gumercie ~ bu.edu
Gustavo.Mercier ~ bmc.org