The Computers in Chemistry Division (COMP) of the ACS will hold a symposium on 

"Combining Computational Chemistry with Sequence-Based Bioinformatics for
Structure-Function-Activity Relationships" 

at the American Chemical Society National Meeting, 
Philadelphia, PA, Aug. 17-21 2008.

Organizers: 

Troy Wymore            National Resource for Biomedical Supercomputing
Charles L. Brooks III  University of Michigan  

This symposium will be a mix of invited and submitted presentations focused on
research discoveries that combine results from computational chemistry methods with
those from sequence-based bioinformatics to construct structure-function and/or
structure-activity relationships.  Ideally, the presentations will focus on results
that could not be obtained by either discipline alone or at the very least is less
robust without the combination of both disciplines.  An example would be analyzing
the properties of conserved and family-specific amino acid residues (obtained
through multiple sequence alignment and phylogenetic analysis) through molecular
dynamics simulations, docking, and other physical chemistry-based calculations.  The
calculations may be examining critical processes important for biomolecular function
and activity such as conformational transitions, protein folding, ligand binding and
enzyme activity that can be correlated with evolutionarily conserved features of t!
 he biomolecular system.  Results that highlight the importance of residues beyond
the first sphere of the active site are of particular interest.  In some cases, the
biomolecular function might not require residues to be conserved and we encourage
submissions of this nature as well.

Abstracts can be submitted through http://oasys.acs.org
The deadline for submission is March 17, 2008

Any questions about the symposium can be directed to 
Troy Wymore (wymore_._psc.edu).

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