Re: Determining Transition State from an Unfolding Simulation

From: Thomas Gaillard (gaillard_at_chimie.u-strasbg.fr)
Date: Thu Sep 27 2007 - 12:29:08 CDT

On Thu, Sep 27, 2007 at 09:22:57AM -0700, Richard Wood wrote :
> Then I learned different kinetics.
>
> What about A + B ------------->C?
>
> |
> | T1
> | _
> | / \
> FE|\ / \
> | \_/ \
> | \_
> | A+B C
> |
> |
> |
> |-------------------------->
> Reaction pathway
>
> Now, T1 is an intermediate and a transition state.

In your example, T1 is a transition state and NOT a reaction
intermediate.

An intermediate has a significant lifetime and therefore
corresponds to a local minimum of the potential energy, whereas a
transition state corresponds to a local maximum.

http://en.wikipedia.org/wiki/Transition_state
http://en.wikipedia.org/wiki/Reaction_intermediate

-- 
Thomas Gaillard
Laboratoire de Biophysicochimie Moléculaire
Institut de Chimie LC3 - UMR 7177
Université Louis Pasteur
4 rue Blaise Pascal
F-67000 Strasbourg
phone: +33 (0)390 241 493
fax: +33 (0)390 241 490
mail: gaillard_at_chimie.u-strasbg.fr
web: http://lbm.u-strasbg.fr/gaillard

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