On Tue, Sep 21, 2010, Sidney Elmer wrote:
>
> Is there a program in Amber that can calculate hydrogen-deuterium exchange
> rates? Or, does someone know about any papers that outline methods to
> calculate exchange rates or probabilities? Suggestions would be
> appreciated. Thanks.
Short answer: no, there is nothing like this.
Long answer: if you have to ask, see the short answer. (That is, there
are bits and pieces (such as path-integral mthods) that could be very
useful in estimating isotope effects, but this is a really advanced
research project.)
....dac
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Sep 21 2010 - 13:00:08 PDT
