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DESCRIPTION:
The workshop will explore computational approaches for the simulation of
enzymatic reactions. The course will present the relevant theoretical
background including ab initio and semiempirical molecular orbital
methods, density functional theory, molecular mechanics force fields,
hybrid Quantum Mechanical/Molecular Mechanical potential energy functions,
and simulation techniques on high performance computers. Case studies
based on determining the free energy profile for a reaction in the gas
phase, in water (using both implicit and explicit solvent) and in an
enzyme active site will be presented using primarily the DYNAMO library. Experience with DYNAMO 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 some 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 biomolecular systems
from their own research during the workshop.
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