Overview talk: Free energies of chemical reactions in solution<br/><br/>and in enzymes with Ab initio quantum mechanics/molecular<br/><br/>mechanics methods

Wednesday, January 14, 2009 - 2:00pm - 2:45pm
EE/CS 3-180
Weitao Yang (Duke University)
Combined quantum mechanics/molecular mechanics (QM/MM) methods
provide an accurate and efficient energetic description of
complex chemical and biological systems, leading to significant
advances in the understanding of chemical reactions in solution
and in enzymes. Here we review progress in QM/MM methodology
and applications, focusing on ab initio QM-based approaches. Ab
initio QM/MM methods capitalize on the accuracy and reliability
of the associated quantum-mechanical approaches, however, at a
much higher computational cost compared with semiempirical
quantum-mechanical approaches. Thus reaction-path and
activation free-energy calculations based on ab initio QM/MM
methods encounter unique challenges in simulation timescales
and phase-space sampling. This review features recent
developments overcoming these challenges and enabling accurate
free-energy determination for reaction processes in solution
and in enzymes, along with applications. (Reference: Hao. Hu
and Weitao Yang, Annual Review of Physical Chemistry, 59,.
573–601, 2008).
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