From owner-chemistry@ccl.net Tue Aug 15 10:34:01 2006
From: "Thomas Thies tomcom1,,gmx.de" <owner-chemistry ~~ server.ccl.net>
To: CCL
Subject: CCL: Electrostatic in algorithm GRID from P.J.Goodford
Message-Id: <-32391-060815055229-17160-pT6mV+gSJBoRYgYIYPaYxA ~~ server.ccl.net>
X-Original-From: "Thomas  Thies" <tomcom1!A!gmx.de>
Date: Tue, 15 Aug 2006 05:52:28 -0400


Sent to CCL by: "Thomas  Thies" [tomcom1[A]gmx.de]
Dear Subscribers,

at the moment I am implementing P.J. Goodford's algorithm Grid.
In his Paper "A Computational Procedure for Determining Energetically
Favorable Binding Sites on Biologically Important Macromolecules" which
is published in J.Med.Chem., 1985, 28, 849ff is one of the topics an
electrostatic energyfunction.

In this function appears some K which should be a natural constant and 
should be described in a Paper of B.R. Brooks, R.E. Bruccoleri and others
with CHARMM as topic. But in this Paper nothing is said about the K.

Here comes the function:

ES = (p*q)/(K*a)*[(1/d)+((a-b)/(a+b))/sqrt(d+4*VALUE)]

p,q are pointcharges
a,b are defined constants a=4, b=80
d is the distance between p and q
VALUE is known

I think K could be 1/4*PI*Vacuum_Permittivity but I am not sure.

So, if anyone has ever dealt with this problem I would appreciate your help.

Thank you for your answer in advance.

Yours

Thomas Thies
tomcom1|a|gmx.de


From owner-chemistry@ccl.net Tue Aug 15 11:09:00 2006
From: "Val Gillet v.gillet#sheffield.ac.uk" <owner-chemistry[-]server.ccl.net>
To: CCL
Subject: CCL: Sheffield Chemoinformatics Conference, June 2007
Message-Id: <-32392-060815082835-10072-XunOmlIblBAHoklGfeC3+g[-]server.ccl.net>
X-Original-From: "Val  Gillet" <v.gillet===sheffield.ac.uk>
Date: Tue, 15 Aug 2006 08:28:32 -0400


Sent to CCL by: "Val  Gillet" [v.gillet~~sheffield.ac.uk]
First announcement for:

The Fourth Joint Sheffield Conference on Chemoinformatics,
18-20 June 2007

The conference will be held at The University of Sheffield, UK.
The meeting is being sponsored by the Chemical Structure Association Trust
and the Molecular Graphics and Modelling Society. The call for papers will be announced in the autumn and further details will be placed on http://cisrg.shef.ac.uk/shef2007/

Val Gillet 
v.gillet]=[sheffield.ac.uk
University of Sheffield