I hope this meeting may be of interest to MDN subscribers.
The meeting addresses the modelling of Biomolecular mechanisms 
and includes contributions leading computational scientists
and experimentalists.
In biomolecular systems, one often cannot simulate ensembles,
but concentrates on single molecules. The size, complexity and
spatial and temporal heterogeneity of biomolecular processes makes
them extremely challenging.  Of particular note are presentations
on "reaction path" computations, which include "static"
and explicity dynamic considerations of long-time/improbable 
processes.  The experimental work represents some time-resolved
and single-molecule techniques.
The computational work also includes combined QM/MM potentials for
studying reactive processes.

I hope you will find the programme of interest.

Please note that this meeting runs back-to-back with 
The Royal Society of Chemistry FARADAY DIVISION Faraday Discussion No. 115 
Molecular Photoionisation  University of York, UK  on 3-5 April 2000


Many thanks,
Leo Caves
MGMS Ctte

-- 
Leo Caves <mailto:[log in to unmask]> 
Structural Biology Laboratory, Dept. of Chemistry, University of York 
York, YO10 5DD, UK tel:(+44)1904 434521 fax:(+44)1904 410519


http://www.mgms.org/york2000 
----- 
18th International Meeting of the Molecular Graphics and Modelling Society.

Modelling Biomolecular Mechanism:  From States to Processes at the Atomic Level
April 5-8, 2000 at the University of York, UK

* Further Details & Information 
Meeting Web Site at http://www.mgms.org/york2000 
Information on the Scientific Programme, Contributions, Registration and Travel
available on the Web site

* Meeting Agenda 
The meeting focuses on the study of biomolecular processes incuding chemical
reactions, protein folding, transport & diffusion and energy transduction.  The
meeting showcases advances in theoretical and computational approaches to
studying biomolecular processes as well as powerful single molecule and
time-resolved experimental techniques.  With contributions from leading
international researchers, the meeting provides an important and timely
opportunity to review and stimulate discussion across the many disciplines
addressing the mechanistic aspects of structure-function relationships in
biological processes at the atomic level.

* Scientific Programme (see http://www.mgms.org/york2000/programme.htm)

Abstracts will be published in the Journal of Molecular Graphics and Modelling
(http://www.elsevier.nl/locate/jmgm).

-- Sessions Include:

Pathway Methods; Enzyme Reactions; Transport & Diffusion; Folding;
Manipulation; Energy Transfer & Transduction; Solution Dynamics

-- Confirmed Invited Speakers and Titles:

HJC Berendsen, Univ. of Groningen "Diffusion-limited enzyme catalysis: Lecithin
into phospholipase A2"

Bernie Brooks, NIH (Title TBA)

Charlie Brooks, TSRI "Protein Folding Landscapes, Mechanism and Kinetics:
Insights from Theory and Simulation"

Leonor Cruzeiro-Hansson, Herriot-Watt Univ. "Vibrational energy transfer as the
first step in protein function"

Ron Elber, Cornell  "Long time dynamics of biomolecules using the stochastic
path approach"

Stefan Fischer, Univ. of Heidelberg "Molecular kinematics: essential motion and
energetics of slow (>1us) processes in proteins."

Hans Frauenfelder, Los Alamos Natl Laboratory "Complexity in protein dynamics
and protein reactions."

Hermann Gaub, Univ. of Munich (Title TBA; topic on AFM-related work)

Ian Hillier, Univ. of Manchester "What can QM/MM calculations tell us about
enzyme reactions?"

Martin Karplus, Univ. of Strasbourg/Harvard "Free energy simulations in the new millennium" 

Peter Kollman, UCSF "Molecular dynamics simulations on protein and nucleic acid systems: Entering the era of structure and free energy"

Andy McCammon, UCSD "Dynamics of Molecular Recognition"

Justin Molloy, Univ. of York "Use of optical techniques to probe the mechanism
of energy transduction of single molecular motors"

David Perahia, CNRS Orsay "Study of conformational pathways in proteins:
methods and applications"

Simon Phillips, Univ. of Leeds "Towards a movie of catalysis in copper amine
oxidases"

Rudolf Rigler, Karolinska Institute "Spectroscopy of Single Biomolecules: The
fluctuating enzyme"

Benoit Roux, Univ. of Montreal "Simulating the Flow of Ions across Membrane
Channels"

Klaus Schulten, Univ. of Illinois "Steered Molecular Dynamics to Study
Biopolymer Association and Stretching"

Lorna Smith, Univ. of Oxford "Characterisation of denatured and partially
folded protein conformations"

John Straub, Boston Univ. "Direct computation of long time processes in
peptides and proteins"

Michael Schaefer, Univ. of Strasbourg "Structural and thermodynamic
characterization of polypeptides by computer simulation: Helices,
beta-hairpins, and chameleons."

Wilfred van Gunsteren, ETH Zurich "Computer simulation of the reversible folding of peptides" 

RJP Williams, Univ of Oxford "Coupling between electron and proton energies in
Proteins"

Peter Wolynes, Univ. of Illinois "Pure and Applied Protein Folding Kinetics."
----- http://www.mgms.org/york2000