Use Molecular Mechanics Method to evaluate all the conformations generated in every 5 degree and find energy favorable ones and cluster the conformations according to the energy values.
Steps for conformational analysis:
- search every 30 degree;
- search every 5 degree and do "bump check";
- use molecular mechanics method to check the potential energy.
- clustering
-- Holtje, et al. Molecular Modeling. 2nd. Wiley-Vch. 2003.
--
XueyiWang - 12 Mar 2005
to top