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[DI] Evaluation of H-bonds ?

jpleiss at tebio1.biologie.uni-stuttgart.deJuergenPleiss jpleiss at tebio1.biologie.uni-stuttgart.deJuergenPleiss
Fri Feb 21 13:52:26 EST 1997

Dear colleagues,

we are searching for a program which calculates putative hydrogen bonds inside 
proteins, between proteins and between protein and small molecules, given the
structure of the protein or complex.
The algorithm should handle the apparent pKa of side chains, i.e. that
Glu and Asp can be protonated, even at pH 7. At least it should be possible
to tell the program the protonation state of individual side chains.
It should also check the orientation of the hydrogen acceptor to                 make sure that its free electron pairs point towards the hydrogen donor
and not away from it.

I would be glad if you could point me to such an algorithm.        

Thank you for your help,
Juergen Pleiss


Dr.Juergen Pleiss                  
Institute of Technical Biochemistry 
University of Stuttgart          Email:jpleiss at tebio1.biologie.uni-stuttgart.de
Allmandring 31                   Phone:(+49)-711-685-3191
D-70569 Stuttgart, Germany       Fax:  (+49)-711-685-3196
W3 home page:  http://www.itb.uni-stuttgart.de:8080/

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