Subject: Re: CCL:PDB files, residue solvent exposure

From: shawn feaster <[email-masked]>
Date: Wed, 12 Apr 1995 10:22:24 -0500 (CDT)

Hi Pual,

Would you please forward replies to me.  I think that in the new version
of Sybyl you may be able to calculate the exposure of a residue, but as
far as I know the second part of your question is still up is the "air". 
I hope that this has been helpful.  If you need the e-mail address for
Tripos, let me know and I'll dig it out for you. 

Cheers,
Shawn Feaster
[email-masked]

On Tue, 11 Apr 1995 [email-masked] wrote:

> Dear CCL chemists,
> Does anyone know of a program that can analyse a Brookhaven PDB file and
> determine the degree of exposure of a particular residue to the surrounding
> solvent and/or measure the effective dielectric constant of its environment.
> 
> I will summarise for the net if I receive useful replies.
> 
> Paul Heelis
> [email-masked]
> 
> North East Wales Institute
> UK

---

From: "Arne Eofsson ([email-masked])" <[email-masked]>
Date: Wed, 12 Apr 95 10:56:46 -0700

I guess you have received somethng usefull by now.
All (?) the major Molecular mechanics packages does this.

I use the algorithm by Legrand & Merz (JCC 1993) and could probably make
you a quick hack if you do not find anything else. (at the moment the 
routines are incorporated in a way too big program). Unfortunately
it is in fortran, so you'd need a fortran compiler.

arne