From owner-chemistry@ccl.net Tue Aug 15 10:34:01 2006 From: "Thomas Thies tomcom1,,gmx.de" 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" 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" To: CCL Subject: CCL: Sheffield Chemoinformatics Conference, June 2007 Message-Id: <-32392-060815082835-10072-XunOmlIblBAHoklGfeC3+g[-]server.ccl.net> X-Original-From: "Val Gillet" 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