Subject: Info needed re molec. dimensl. parameters

From: <[email-masked]>
Date: Wed, 8 Feb 1995 14:30:23 +0100 (MET)

Dear Colleagues;

     I am interested in learning about the molecular dimensional parameters
known as "solvent accessible surface", "solvent inaccessible volume", "hard
volume", and "packing".  If anyone can recommend review or articles in which
these molecular dimensional parameters are clearly defined and discussed, I
would be grateful if you could share your information with me.  I am also in-
terested in learning the difference between van der Waals surfaces and solvent
accessible surfaces [e.g., Int. J. Quant. Chem. 44: 203-218 (1992].

     In some molecular dimensional calculations I have seen, use is made of a
"probe radius".  Exactly what does the "probe radius" refer to, and how does one
go about selecting a value for the probe radius?

     Finally, for some calculations I would like to perform, I need to know the
van der Waals radii of atoms in different types of molecules.  For instance, I
am given to understand that the van der Waals radius of carbon in benzene is
1.9924 A, whereas the van der Waals radius of hydrogen in benzene is 1.3582 A.
Can anyone recommend a published source containing a table of van der Waals
radii for atoms in different types of molecules?

     Thanks in advance to all responders.

Sincerely,

(Dr.) S. Shapiro
Institut fuer orale Mikrobiologie und allgemeine Immunologie
Zentrum fuer Zahn-, Mund-, und Kieferheilkunde der Universitaet Zuerich
Plattenstrasse 11
Postfach
CH-8028 Zuerich 7, Switzerland

Internet: [email-masked]
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