From chemistry-request@ccl.net Mon Jun 22 07:41:16 1992
Date: Mon, 22 Jun 92 11:29:12 GMT
From: "L. De Windt" <DEWINDT%VMSAC@OHSTVMA.ACS.OHIO-STATE.EDU>
Subject: computation of convolution products
To: chemistry@ccl.net
Status: R


Dear netters,

Dealing with momentum space Hartree-Fock equations, I have to compute
integrals I(p) including convolution products:

  I(p)=INT(dq W(q) F(q-p) )

     where W(q)=INT(dp G(p) H(p-q) )

INT stands for three dimensional integrations and F,G,H are three dimensional
functions.

Such a computation is not trivial for me and I meet difficulties. Can you help
me? Any references of papers or programs are welcome.

                                             Thank you for your help.



PS: my own e-mail adress is DEWINDT at FRSAC11.BITNET

From chemistry-request@ccl.net Mon Jun 22 13:04:14 1992
Date: Mon, 22 Jun 92 09:25:58 -0600
From: davis@adenosine.pharm.utah.EDU (Darrell R. Davis)
Subject: helix axis for non regular helices
To: PATERLIN@msvax.mssm.EDU
Status: R


What you *probably* want is the program "newhelix", it comes from
Richard Dickersons laboratory.  You can E-mail him at RED@UCLAUE.


--------------------------------------------------------------
 
 Darrell R. Davis 
 Medicinal Chemistry 
 University of Utah 
  
--------------------------------------------------------------


From chemistry-request@ccl.net Mon Jun 22 14:45:51 1992
Date: Mon, 22 Jun 1992 13:10:46 -0400
From: jkl@ccl.net
Subject: application of graph theory in chemistry
To: chemistry@ccl.net
Status: R

Forwarding to the list:
= ---------- Begin Forwarded Message ----------
= >From tripos!thebe!mac@uunet.UU.NET Sun Jun 21 23:42:32 1992
= Date: Sun, 21 Jun 92 22:25:16 -0500
= From: tripos!thebe!mac@uunet.UU.NET (Malcolm Cline)
= To: uunet!ccl.net!chemistry-request@uunet.UU.NET
= Subject: Re:  application of graph theory in chemistry
= 
= Peter Willett from Sheffield U in Great Britain has done a lot
= with graph theory and molecular structure.  With some crystallographers
= (Artymiuk and Rice) he has also applied this theory to searching
= protein structures for secondary structural motifs.
= 
= Information on commercial software for 3D structural searching as
= well as the protein software can be obtained from
= 
= TRIPOS Associates, Inc.
= 1699 S Hanley Rd Suite 303
= St. Louis, MO  63144
= phone:  1-800-323-2960
= 
= 
= mac
= Malcolm A Cline
= Applications Scientist
= 
= ----------- End Forwarded Message -----------