[modeller_usage] PSC/NRBSC Workshop on QC/MM Methods and Applications

[Troy Wymore <wymore AT psc.edu>]

    ******  A workshop that might be of interest to MODELLER users   
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The National Resource for Biomedical Supercomputing at the Pittsburgh  
Supercomputing Center will host a workshop entitled:

"Methods and Applications of Hybrid Quantum Chemical/Molecular  
Mechanical Simulations of Biomolecular Systems"

August 11-14, 2009

Pittsburgh, PA

Website: http://shannon.psc.edu/mediawiki/index.php/QCMM_Workshop_2009

The workshop will present computational approaches for the simulation  
of enzymatic reactions. Lectures will be held on the relevant  
theoretical background including the applicability of Quantum Chemical  
(QC) methods for large molecules, re-parameterization of Semiempirical  
Molecular Orbital (SMO) methods for specific reactions, molecular  
mechanics (MM) force fields, hybrid QC/MM potential energy functions  
and simulation techniques on high performance computers. In-depth  
tutorials will be presented primarily with the use of the freely  
available pDynamo package developed in the lab of Dr. Martin J. Field  
and will also include developing SMO parameters for quantitatively  
accurate enzyme reaction simulations, the issues involved in  
constructing a QC/MM model and the various methods for generating  
energy profiles of bio-molecular reactions to determine mechanisms and  
structure-function relationships. Experience with pDynamo is helpful  
but not a prerequisite for attendance.

The workshop is designed for graduate students, post-doctoral  
researchers and faculty in computational biophysics and physical  
organic chemistry who have experience with computational chemistry  
methods and seek to enhance their capabilities to include the modeling  
of enzymatic reactions. Participants are encouraged to discuss and  
work on bio-molecular systems from their own research during the  
workshop. Space is limited.

This workshop is funded by a grant from the NIH National Center for  
Research Resources. These grants provide tuition and hotel costs,  
supercomputing time, and workshop materials for US academic  
participants.

All participants are responsible for paying their own travel expenses.  
Complimentary continental breakfasts and lunches will be provided the  
days of the workshop.

Registration is now open.  http://www.nrbsc.org/education/workshops/register.php