Subject: wax crystals

From: [email-masked]
Date: Sun, 5 Nov 2000 16:30:48 -0600

Dear CCLers

I few weeks back I posted a question on references/websites related to
n-alkane crystals.  I would like to thank all of you who replied and assure
you that I will be in touch with you in in the future.  The responses are
summarized below:

(1)  "I spent a number of years (5 in fact) looking at the crystallisation
and
structure of diesel waxes. Probably the two most relevant papers that I can
think of (and coincidentally I am an author on) are

A.R. Gerson, S.C. Nyburg and A. McAleer, Crystal structures and voids in
diesel
waxes, Journal of Applied Crystallography, 32, 296-299 (1999)

A.R. Gerson, S.C. Nyburg, Structures of two binary n-alkane solid
solutions,
Acta. Cryst., B50, 252-256 (1994)

I actually did my Ph.D. in this area so if you are interested I can
photocopy
the reference list out of my thesis and fax it to you - it is a bit out of
date
now but may be of some use.

Best regards

Andrea Gerson

(2) Just dropping in my 2 pence worth...

You will find a couple long-chain fatty acids complexes in an article we
recently published: Boström, Norrby, and Liljefors, "Conformational Energy
Penalties of Protein-Bound Ligands", J.Comput.-Aid.Mol.Des.,12,383,1998.
However, you should be cautious when analyzing the 'bioactive'
conformations. That is, the resolution of the complexes is probably not
sufficient to unambiguously determine the 'bioactive' conformation.

A source for protein-ligand complexes, which I find very useful, is the
ReLiBase homepage:
http://relibase.ebi.ac.uk/

Hope this helps.

Regards
Jonas

-----------------------------------------------------------------
Jonas Boström, PhD
Computational Chemist
Department of Medicinal Chemistry
AstraZeneca R&D Mölndal
S-431 83 Mölndal Sweden
Tel +46 31 706 52 51
Fax +46 31 776 37 10
Email [email-masked]

You might be interested in my web page, whose address is given below.

--
Dr. Donald E. Williams        email:[email-masked]
Department of Chemistry         http://www.louisville.edu/~dewill01
University of Louisville phone:502-852-5975
Louisville, KY 40292          fax:  502-852-8149

(3) I've been working on the crystal structures of n-alkanes for the past 4
years, so I can give you some references.

A good paper to start with would be S.C. Nyburg & J.A. Potworowski, Acta
Cryst. B29 (1973) pp. 347-352. It contains all relevant crystal
structures of even n-alkanes except one. That one is described in R.
Boistelle, B. Simon & G. Pepe, Acta Cryst B32 (1976) pp. 1240-1243.

For odd n-alkanes, see A.E. Smith, J. Chem. Phys 21 (1953) pp. 2229-2231
and W. Piesczek, G.R. Strobl & K. Malzahn, Acta Cryst. B30 (1974) pp.
1278-1288.

I possess all structures mentioned in electronical form, in varying
degrees of completeness and in several file formats. If you're
interested, e-mail me.

There are also papers on phase behaviour (e.g. Turner), crystal growth
(search for 'R. Boistelle'), binary and ternary mixtures (search for 'D.
Mondieig') and waxes (search for 'D. L. Dorset').

If you're going to do molecular modelling, there is some additional
stuff you might need to know.

Just e-mail me if you have any further questions.

With kindest regards,
--
Jacco van de Streek,
Dept. of Solid State Chemistry,
University of Nijmegen,
Toernooiveld 1,
6525 ED  NIJMEGEN,
The Netherlands.
Tel.: +31 (0)24 3652831
Fax : +31 (0)24 3653067
e-mail: mailto:[email-masked]

Goutam Das
Research Scientist
BetzDearborn Division of Hercules
The Woodlands, TX 77380
281.367.6201 ext 425