|CCL 08.08.17 Combining Computational Chemistry with Sequence-Based Bioinformatics for Structure-Function-Activity Relationships, ACS, Philadelphia, PA|
From: chemistry-request at ccl.net
To: chemistry-request at ccl.net
Date: Tue Mar 4 20:11:10 2008
Subject: 08.08.17 Combining Computational Chemistry with Sequence-Based Bioinformatics for Structure-Function-Activity Relationships, ACS, Philadelphia, PA
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).NOTE THAT E-MAIL ADDRESSES HAVE BEEN MODIFIED!!!
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