From owner-chemistry@ccl.net Mon Jun  2 03:12:00 2014
From: "Simon Cross simon-*-moldiscovery.com" <owner-chemistry*_*server.ccl.net>
To: CCL
Subject: CCL: software for docking waters?
Message-Id: <-50135-140602031103-13684-g9sKEnK9uqFRADQRa4d2bg*_*server.ccl.net>
X-Original-From: Simon Cross <simon(!)moldiscovery.com>
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Date: Mon, 2 Jun 2014 09:10:52 +0200
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Sent to CCL by: Simon Cross [simon%a%moldiscovery.com]
Hi Matt, you can take a look at our approach in FLAP for predicting water networks and their use in docking (WaterFLAP and FLAPdock).

There are details on our website at moldiscovery [dot] com

My best,

Simon

Sent from my iPhone

On 30 May 2014, at 19:05, "Matt Challacombe matt.challacombe#,#gmail.com" <owner-chemistry^-^ccl.net> wrote:

> 
> Sent to CCL by: Matt Challacombe [matt.challacombe|gmail.com]
> Hi CCL,
> 
> From the posts of Bin Sun & Prof. Case, I see there are great softwares for molecular docking.  I'm wondering about a related problem I haven't seen much about, namely the docking of large water nets, eg. in active sites, binding pockets etc.  Beyond just "do MD" is there an exhaustive approach?  Maybe some experimental code?
> 
> Cheers, Matt Challacombehttp://www.ccl.net/chemistry/sub_unsub.shtml> 
>