Subject: Chambery Meeting - April 1998

From: <[email-masked]>
Date: Tue, 23 Sep 1997 18:18:47 +0200 (DFT)

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                        European Conference

                                on

             COMPUTATIONAL CHEMISTRY AND THE LIVING WORLD: 

                       FROM SEQUENCE TO FUNCTION. 

               Chambery (French Alps), 20-24 April, 1998

                           Organised by the
         Physical Chemistry Division, French Chemical Society
            Bunsen-Gesellschafft fur Physikalische-Chemie, 
          Faraday Division of the Royal Society of Chemistry,
                    Division di Chimica Fisica (SCI),
                      French Biophysical Society.

                  International Scientific Committee:
 J.C. Smith (CEA-Saclay, Chairman); R. Botter (DCP Paris), secretary; 
 J. Brickmann (TH Darmstadt);  J.E. Dubois (U Paris VII);  J. Garnier 
 (INRA-Jouy);  M. Karplus (U. Strasbourg);  R. Lavery  (IBPC, Paris); 
 B. Maigret (U. Nancy); C. Chipot (U Nancy); G. Richards (U. Oxford); 
 E. Soulie  (CEA-Saclay);  J. Tomasi (U. Pisa);  C. Troyanowsky  (DCP 
 Paris).

_______________________________________________________________________

             THIS PAGE CONTAINS THE FOLLOWING INFORMATION:

	     A) DESCRIPTION OF THE SCOPE OF THE MEETING
	     B) PROGRAMME
	     C) APPLICATION FORM 

A) DESCRIPTION OF THE SCOPE OF THE MEETING.
   _______________________________________

The results of the genome projects are expected to lead to a scientific 
revolution in the beginning of the next century.  The complete gene se-
quences of organisms  of several  different levels of  development, in-
cluding Homo sapiens,  will be available. This enormous amount of gene-
tic information will be in the form of nucleotide sequences. The infor-
mation  present  in a gene  sequence is  translated in the  cell into a 
protein sequence.  This sequence  determines the way  the protein folds 
into a three-dimensional architecture which confers biological function 
(catalysis, recognition etc). 

The question arises as to how to exploit the genetic information as ef-
fectively as possible. To do this will require an  understanding of the 
processes of translation of  the genetic  information  from sequence to 
structure and function. Both theory and experiment are expected to play 
major roles in  obtaining this understanding.  The meeting  in Chambery 
will focus on the role of computational chemistry= in the activity that 
will be sparked by the genome results.  How can  numerical  calculation 
help us to understand and exploit genome sequences?  How can  modelling 
and simulation  help in understanding how amino-acid sequence is trans-
lated  into  three-dimensional  biological  structure,  the  functional 
interactions of these structures and the effect of engineered modifica-
tions?   

The meeting will be treating the following topics organised  into three 
themes:
	             Sequence analysis, 
	             Biomolecular structure and folding, and 
                     Biomolecular function.

In the first theme the impact of genome sequencing projects will be as-
sessed, genome organisation discussed and the access and direct exploi-
tation of sequence data reviewed.  Evolutionary  analysis  of sequences 
will be  examined,  together  with the  classification  of sequences in 
terms of structure. 

The second theme concerns  biomolecular folding  and structure.  On the 
experimental side X-ray crystallography  and nuclear magnetic resonance 
spectroscopy are the major techniques capable of solving macromolecular 
structures  at atomic  resolution.  However, for technical reasons, the 
rate at which new structures are being solved  far lags behind the rate 
at which new gene sequences are being produced. Thus,  there is  a need 
for reliable theoretical/computational techniques capable of predicting 
protein structures from sequences. To do this requires an understanding 
of the principles by which proteins fold: the factors determining their 
thermodynamic stability and kinetic folding pathways.  We will  examine 
modelling of protein structure by homology and with  energy  functions, 
the "inverse folding " methods (from structure to sequence),  and tech-
niques  for global  energy optimization.  Prion protein  conformational 
flexibility  will be  addressed  with reference  to prion  diseases  as 
diseases of protein conformation. Nucleic acid sequence-structure rela-
tionships will also  be discussed,  with special reference  to the fine 
structure, bending and supercoiling of DNA, and the  prediction  of the 
structure and activity of tRNA. 

The third  theme will  be the functional  interactions of biomolecules. 
The calculation of binding modes and reaction mechanisms will be exami-
ned and methods for calculating free energy changes associated with bi-
ological processes assessed.  The modelling  and simulation  of ordered 
molecular systems such as protein-protein and protein-nucleic acid com-
plexes, oligosaccharides and glycoproteins  and membrane-based  systems 
will be reviewed.  Finally,  dynamic processes  in  biological function 
will be  examined,  from fast,  picosecond  events  to  slower,  domain 
motions and allosteric phenomena.

The meeting  will be over  five days  and will consist of long lectures 
(45 mins), short lectures (15 mins),  poster sessions and informal dis-
cussion.  Research  into  the chemistry  of  biological  macromolecules 
requires close cooperation between  theorists and experimentalists.  In 
the present meeting we hope to attract scientists from both fields.  We 
will invite a number of leading experimentalists  to give lectures, and 
hope to emphasize the broad complementarity  between theory and experi-
ment in the lectures rather  than specialized discussion of theoretical 
methodology. 
  
The meeting is expected to be of  interest to  researchers in all bran-
ches of computational chemistry,  as well as  structural  and molecular 
biologists and biochemists.  The consequences  for industry  of success 
in the endeavours discussed above are enormous, and this  has been rea-
lised in several  drug companies that  have set up  integrated computa-
tional/experimental  groups  on  sequence-structure-function  relation-
ships. A famous  example of 'rational' structure-based  drug design  is 
the  very-recent  successful development of HIV Protease inhibitors for 
the treatment of AIDS. Industrial researchers working on this and other 
problems will  also be invited to speak. 

B) PROVISIONAL PROGRAMME
   _____________________

   MONDAY APRIL 20th
   _________________

   8.45-9.15 Welcome.

   THEME 1: SEQUENCES. 
 
    9.15-10.00 Jean-Michel Claverie  
   10.00-10.30 Pause+Exhibition. 
   10.30-11.15 A. Danchin.  
   11.00-12.15 Three short talks

   14.00-14.45 Cyrus Chothia (Cambridge) 
   14.45-15.45 Three short talks. 
   15.45-16.15 Break.
   16.15-17.15 Oral Poster presentations.
   17.15-18.15 Poster session.

   TUESDAY 21 APRIL 
   ________________

   THEME 2: FOLDING AND STRUCTURE.  

    9.00- 9.45 Mannfred Sippl(Graz)  
    9.45-10.45 Three short talks         
   10.45-11.30 Pause+Exhibition.
   11.30-12.15 Michael Hecht (Princeton)  
   
   14.00-14.45 Eugene Shakhnovitch (Harvard)  
   14.45-15.45 Three short talks.
   15.45-16.15 Break.
   16.15-17.15 Oral poster presentations. 
   17.15-18.15 Poster session.

   WEDNESDAY 22 APRIL 
   __________________

    9.00- 9.45 Wilfred van Gunsteren (Zurich) 
    9.45-10.30 Pause+Exhibition.
   10.30-11.15 Three short talks.

   Afternoon free 

   * SKI TRIP 

   * WINE TRIP

   THURSDAY 23 APRIL 
   _________________

    9.00- 9.45 Chris Dobson (Oxford) 
    9.45-10.30 Pause+Exhibition.
   10.30-11.30 Three short talks.
   11.15-12.15 Eric Westhof (Strasbourg) 

   THEME 3: BIOMOLECULAR INTERACTIONS AND FUNCTION. 

   14.00-14.45 David Chandler (Berkeley) 
   14.45-16.00 Pause+Exhibition.
   15.30-16.30 Three short talks.

   FRIDAY 24 APRIL  
   _______________

    9.00- 9.45 Harel Weinstein (New York) 
    9.45-10.30 Pause+Exhibition.
   10.30-11.30 Three short talks.
   11.30-12.15 Klaus Schulten (Illinois) 

   Afternoon - To be announced.

C) PRELIMINARY REGISTRATION FORM
   _____________________________

   Please send this form by REGULAR MAIL to the following address:

   M. Rene Botter,
   Computational Chemistry and the Living World,
   Laboratoire de Chimie Physique,
   11 rue P. et M. Curie,
   75005 PARIS
   France.

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   Name: ______________________________________________________________

   Address: ___________________________________________________________

   ____________________________________________________________________

   ____________________________________________________________________

   Telephone: _________________________________________________________

   Fax: _______________________________________________________________

   E-mail: _____________________________________________________________

   _____ I WISH/DO NOT WISH TO PRESENT A POSTER.

   _____ I WISH/DO NOT WISH TO MAKE AN ORAL PRESENTATION.

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_______________________________________________________________________

Chris Chipot                         
Laboratoire de Chimie Theorique          Phone:      (33) 3-83-91-25-96
U.R.A. C.N.R.S. No 510                   Fax:        (33) 3-83-91-25-30
Universite Henri Poincare - Nancy I       
B.P. 239
54506 Vandoeuvre-les-Nancy Cedex         E-mail: [email-masked]

`Veritas est index sui et falsi'
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