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Re^2: enzyme modelling - entropy of a reaction and spin multiplicity

alex
yakovenko.alexander@gmail.com


Dear Pedro,
Thank you very much for sharing of the interesting methodology!
May I ask you 2 more questions about the paper?
i) you used casscf instead of simple energy evaluation with rhf/uhf because casscf is (more) rigorous or energy evaluations would not work at all for the problem?
ii) How would you estimate velocity v in the spin transition probability formula of your paper if you have a structure of the protein complex resolved? Would energy gradients along a reaction coordinate help?
Thanks a lot for comments!

Alex

On Fri Aug 22 '14 0:35am, Pedro Silva wrote
-------------------------------------------
>Regarding your 2nd question, check
> http://dx.doi.org/10.1021/jp0738208http://dx.doi.org/10.1021/jp0738208

>I still have the programs I built at the time, though I guess some changes will be needed

>Pedro


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