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From: "watoc05" <watoc05^at^science.uct.ac.za>
To: "compchem-l" <compchem-l^at^groa.uct.ac.za>, "CCL" <chemistry^at^ccl.net>
Subject: Invitation for Enzyme Catalysis Submissions
Date: Mon, 2 Aug 2004 15:16:17 +0200
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Dear Colleague,

We invite you to submit abstracts for oral or poster presentation in the =
Enzyme Catalysis theme.   There are a limited number of contributed oral =
and poster slots available in the Enzyme Catalysis theme.   Our current =
speaker list for this theme includes:

Plenary Speakers:

Prof. Jill Gready            - Elusive Players in enzyme catalysis: =20
                                     defining protonation states and =
proton shuttles.

Prof. Michele Parrinello   - Pushing back the frontiers of molecular =
dynamics=20
                                      simulations.

Session Leaders:

Prof. Leo Radom            - Radicals in Biology

Prof. Kendall Houk         -  Quantum mechanical prediction of enzyme=20
                                        mechanisms.

Invited Speakers:

Prof. Vincenzo Barone, Universita Federico II, Naples, Italy
Prof. Russell Boyd, Dalhousie University, Canada
Prof. Leif Eriksson, Orebro University, Sweden
Prof. Arvi Rauk, University of Calgary, Canada
Prof. Sason Shaik, Hebrew University, Jerusalem, Israel
Prof. Per Siegbahn, University of Stockholm, Sweden
Prof. Hendrik Zipse, LMU Munich, Germany
Prof. David Smith, Institute Rudier Boskovic, Zagreb, Croatia
Prof. Arieh Warshel, Univ. S. California, U.S.A.
Prof. William Jorgensen, Yale University, U.S.A.
Prof. Graham Richards, Oxford University, UK.
Prof. Yun-Dong Wu, UST Hong Kong.

Our website gives full information on registration and bookings:  =
www.sun.ac.za/watoc05 or http://webhost.sun.ac.za/watoc05/
We anticipate a very exciting programme, with top calibre speakers in =
Cape Town in January.   We invite you to register for the meting =
(http://www.acitravel.co.za/app.php?conf_id=3D18) and submit your =
abstracts (http://webhost.sun.ac.za/watoc05/) before the closing date =
(October 2004)

Sincerely,

Kevin J. Naidoo, Chairman WATOC05

Associate Professor Kevin Naidoo (Computational Chemistry)
Centre for High Performance Computing and
Department of Chemistry
University of Cape Town

Watoc Secretariat:
Telephone:  +27 21 6502568
Telefax:       +27 21 6864333

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<HTML><HEAD>
<META http-equiv=3DContent-Type content=3D"text/html; =
charset=3Dwindows-1252"><BASE=20
href=3D"file://C:\Program Files\Common Files\Microsoft =
Shared\Stationery\">
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<BODY bgColor=3D#ffffff =
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<DIV>
<DIV>Dear Colleague,</DIV>
<DIV>&nbsp;</DIV>
<DIV>We invite you to submit abstracts for oral or poster presentation =
in the=20
Enzyme Catalysis theme.&nbsp;&nbsp; There are a limited number of =
contributed=20
oral and poster slots available in the Enzyme =
Catalysis&nbsp;theme.&nbsp;&nbsp;=20
Our current speaker list for this theme includes:</DIV>
<DIV>&nbsp;</DIV>
<DIV>Plenary Speakers:</DIV>
<DIV>&nbsp;</DIV>
<DIV>Prof. Jill Gready&nbsp;&nbsp;&nbsp; &nbsp;&nbsp;&nbsp; =
&nbsp;&nbsp;&nbsp; -=20
Elusive Players in enzyme catalysis:&nbsp; </DIV>
<DIV>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&n=
bsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nb=
sp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbs=
p;&nbsp;defining=20
protonation states and proton shuttles.</DIV>
<DIV>&nbsp;</DIV>
<DIV>Prof. Michele Parrinello&nbsp;&nbsp;&nbsp;- Pushing back the =
frontiers of=20
molecular dynamics </DIV>
<DIV>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&n=
bsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nb=
sp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbs=
p;&nbsp;&nbsp;simulations.</DIV>
<DIV>&nbsp;</DIV>
<DIV>Session Leaders:</DIV>
<DIV>&nbsp;</DIV>
<DIV>Prof. Leo=20
Radom&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; =
-=20
Radicals in Biology</DIV>
<DIV>&nbsp;</DIV>
<DIV>Prof. Kendall=20
Houk&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;-&nbsp; =
Quantum=20
mechanical prediction of enzyme </DIV>
<DIV>&nbsp;&nbsp;&nbsp; &nbsp;&nbsp;&nbsp; &nbsp;&nbsp;&nbsp; =
&nbsp;&nbsp;&nbsp;=20
&nbsp;&nbsp;&nbsp; &nbsp;&nbsp;&nbsp; &nbsp;&nbsp;&nbsp; =
&nbsp;&nbsp;&nbsp;=20
&nbsp;&nbsp;&nbsp; &nbsp;&nbsp;&nbsp; mechanisms.</DIV>
<DIV>&nbsp;</DIV>
<DIV>Invited Speakers:</DIV>
<DIV>&nbsp;</DIV>
<DIV>Prof. Vincenzo Barone, Universita Federico II, Naples, Italy</DIV>
<DIV>Prof. Russell Boyd, Dalhousie University, Canada</DIV>
<DIV>Prof. Leif Eriksson, Orebro University, Sweden</DIV>
<DIV>Prof. Arvi Rauk, University of Calgary, Canada</DIV>
<DIV>Prof. Sason Shaik, Hebrew University, Jerusalem, Israel</DIV>
<DIV>Prof. Per Siegbahn, University of Stockholm, Sweden</DIV>
<DIV>Prof. Hendrik Zipse, LMU Munich, Germany</DIV>
<DIV>Prof. David Smith, Institute Rudier Boskovic, Zagreb, Croatia</DIV>
<DIV>Prof. Arieh Warshel, Univ. S. California, U.S.A.</DIV>
<DIV>Prof. William Jorgensen, Yale University, U.S.A.</DIV>
<DIV>Prof. Graham Richards, Oxford University, UK.</DIV>
<DIV>Prof. Yun-Dong Wu, UST Hong Kong.</DIV>
<DIV>&nbsp;</DIV>
<DIV>
<DIV>Our website gives full information on registration and =
bookings:&nbsp; <A=20
href=3D"http://www.sun.ac.za/watoc05">www.sun.ac.za/watoc05</A>&nbsp;or =
<A=20
href=3D"http://webhost.sun.ac.za/watoc05/">http://webhost.sun.ac.za/watoc=
05/</A></DIV>
<DIV>We anticipate a very exciting programme, with top calibre speakers =
in Cape=20
Town in January.&nbsp;&nbsp;&nbsp;We invite you to register for the =
meting (<A=20
href=3D"http://www.acitravel.co.za/app.php?conf_id=3D18">http://www.acitr=
avel.co.za/app.php?conf_id=3D18</A>)=20
and submit your abstracts (<A=20
href=3D"http://webhost.sun.ac.za/watoc05/">http://webhost.sun.ac.za/watoc=
05/</A>)=20
before the closing date (October 2004)</DIV>
<DIV>&nbsp;</DIV>
<DIV>Sincerely,</DIV>
<DIV>&nbsp;</DIV>
<DIV>Kevin J. Naidoo, Chairman WATOC05</DIV>
<DIV>&nbsp;</DIV>
<DIV>Associate Professor Kevin Naidoo (Computational Chemistry)</DIV>
<DIV>Centre for High Performance Computing and</DIV>
<DIV>Department of Chemistry<BR>University of Cape Town</DIV>
<DIV>&nbsp;</DIV>
<DIV>Watoc Secretariat:</DIV>
<DIV>Telephone:&nbsp; +27 21=20
6502568<BR>Telefax:&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; +27 21=20
6864333<BR></DIV></DIV></DIV></BODY></HTML>

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From chemistry-request@ccl.net Mon Aug  2 05:03:29 2004
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To: Eugen Leitl <eugen!at!leitl.org>
Cc: chemistry!at!ccl.net
Subject: Re: CCL:Mopac7 under IRIX
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From: Andras.Borosy!at!givaudan.com
Date: Mon, 2 Aug 2004 11:52:44 +0200
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May be, but none asked this question.

Andras Borosy





Eugen Leitl <eugen!at!leitl.org>
29.07.2004 18:33

 
        To:     Andras.Borosy!at!givaudan.com, chemistry!at!ccl.net
        cc: 
        Subject:        Re: CCL:Mopac7 under IRIX


On Thu, Jul 29, 2004 at 12:27:44PM +0200, Andras.Borosy!at!givaudan.com 
wrote:

> I could never compile these kind fo QC programs on IRIX without its own 
> Fortran compiler. It does not cost a lot (~3500 USD for commercial 
> companies) and is said to be much better then GCC,

3.5 k$ would buy me a nice dual-Opteron workstation, with plenty of 
memory,
dual 15 krpm drives, a x86_64 Linux and gcc 3.4 (latter both free).

This would be a far useful machine for numerical work, imho.

-- 
Eugen* Leitl <a href="http://leitl.org">leitl</a>
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