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

****** A workshop that might be of interest to MODELLER users ********

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