Re: QSAR - Re: Anonymous questions

Dear All,

I wholeheartedly agree with Dr. Wu. Good science can be done
without being affiliated with a "recognized" institution...recall Dalton,
Cavendish, Darwin, etc....

                Orest Macina Ph.D.
                Macina Informatics
  
----- Original Message -----
From: Guosheng Wu
Sent: Wednesday, June 18, 2003 11:42 AM
To: kubinyi|t-online.de; qsar_society*|*accelrys.com
Subject: QSAR - Re: Anonymous questions
  
NB: Unless you reset the To: line, your reply goes to the entire list

---
Dear colleagues,
I apologize that I sent out a message to this list without any personal  
identifier besides my real name.  
Thanks to Dr. Kubinyi for explaining his concern to me in details in  
a personal email, and especially I am grateful that he gave me one example  
to answer that scientific question I asked.
That email was my first experience with this QSAR listserv, because obviously  
I am just a beginner in this field. My application to joining this society  
is still under process because the check I sent out for the registration has not  
been remitted yet.
From www.qsar.org, I saw there are members with personal email addresses,  
with no more personal information than names given on the web. Then I thought  
it would be OK for me to send an email to the list on scientific topic.
Furthermore, I thought that was a good question. I think the question  
itself is more important than my personal identity, given that no bugs
or annoying advertisement is attached. I guess there may be some
computational chemists without any jobs at all for a short perios  
at this kind of economic environment, but hope the number is very low.  
I hope they do not have to disclose their home addresses in order to  
be able to communicate with other scientists in this list.
I am currently a postdoc working at Eli Lilly and Company, on developing  
methods in drug design. It is my temporary employment status that made me  
have thought it was more reasonable to use personal information only.  
However, I respect the opinion of Dr. Kubinyi, and hope this email would not
bring any distress to this community.
Sincerely,
Guosheng Wu, Ph.D.
Eli Lilly and Company
--- Hugo Kubinyi <kubinyi^t-online.de> wrote:
> Dear friends and members of our Society,
>  
> my proposal to all of you is not to react to questions which
> are sent by people who just present their name and a
> personal e-mail address but not the name of their
> institution (see the e-mail below, which was sent to the
> list just recently).
>  
> Best regards
>  
> Hugo
>  
>   
> Prof. Dr. Hugo Kubinyi,   Donnersbergstrasse 9
> D-67256 Weisenheim am Sand,   Germany
> FAX  +49-6353-508233,   E-mail   kubinyi+/-t-online.de
> HomePage   http://home.t-online.de/home/kubinyi  
>  
>  
> "Guosheng Wu" <wu_guosheng2002 ~~ yahoo.com> wrote:
> > ---
> >  
> > Hello everyone,
> >  
> > I wonder if anyone has done detailed analysis of force field
> > on the performance of protein-ligand docking?
> >  
> > It seems that the Class I force field (CHARMM, AMBER,...) were  
> > parameterized for protein and DNA systems, while the Class II
> > force field(MM3, MMFF94, CFF95...)is best for small organic
> > molecules.  
> >  
> > The issue comes when one is interested in protein-ligand docking:
> > what kinds of potentials and parameters should be used for  
> > inter-molecular interactions(energies & forces)?  
> >  
> > Maybe most studies simply use the force field of Class I, but
> > will that bring significant error to the docking results?  
> >  
> > I heard there has been progress on more "generalized" force field
> > which is supposed to fit both big and small molecules.  
> >  
> > I wonder if there has any systematical study on the effect of force field
> > (class I, II, mixed, or "generalized") on the final docking results.  
> > Maybe this error can be smaller than errors from other kinds of approximations,  
> > such as limitation of sampling, so not a big deal?
> >  
> > Hope to get some perspectives from the list, and thanks a lot in advance.
> >  
> > Sincerely,
> >  
> > Guosheng Wu
> >  
> > __________________________________
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> >  
>  
>  
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