Subject: computation of the protonation

From: [email-masked]
Date: Tue, 13 Aug 2002 16:50:12 +0200

Dear CCLs,

I want to compute the protonation of nitrogen in organic molecules 
solved in water. In other words: how many h-atoms are connected to 
a specific nitrogen atom. The total charge of the molecule is 
unknown.
Is there an easy method to perform this?
Is the computation of gasteiger charges an easy way (computation 
of the partial charge of possible h-atoms)? 
Or is a better method the use of neural networks?

Much thanks in advance for any feedback.

Sincerely,
christian herta