Hybrid <em>ab initio</em> valence bond / molecular mechanics (VB/MM), a<br/><br/>new method for calculating biochemical systems<br/><br/>

Thursday, January 15, 2009 - 4:10pm - 4:40pm
EE/CS 3-180
Avital Shurki (Hebrew University)
The growing demand for realistic methods that would calculate
chemical reactions in biological systems resulted with the
development of hybrid quantum mechanical (QM) molecular
mechanical (MM) schemes. Recent years have proven schemes that
are based on concepts from valence bond (VB) methodology, to be
beneficial for the description of enzyme catalysis and
reactivity. The development of a new hybrid (QM/MM) method
where the QM part is treated by ab-initio Valence Bond (VB)
theory will be presented. This VB/MM method has the advantages
of Empirical VB (EVB) methodology but does not rely on
empirical parameterization for the quantum part. The method
utilizes various approximations that will be explained.
Furthermore, examination of these approximations which was
based on a recent extension of the method justifies their use.
The validity of the method will be shown to be successful in
several examples.
MSC Code: