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4-hydroxyproline (HYP) parameters
#1086 03/16/04 01:14 AM
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kentsis Offline OP
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looking for parameters for 4-hydroxyproline (HYP): any pointers?

thanks!


Re: 4-hydroxyproline (HYP) parameters
kentsis #1087 03/22/04 08:22 PM
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A
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the modular format of the charges in charmm will allow you to directly
apply the hydroxyl charges (and adjacent methylene group) from
threonine to hydroxy proline. the majority of the internal parameters
should also be available. however, i strongly suggest that QM calculations
be performed on selected conformations of the ring and hydroxyl in, say,
the HYP dipeptide to validate the accuracy of the dihedral parameters.
i suspect you will need to do some optimization of those parameters
to get good relative conformational energies.

alex


School of Pharmacy
University of Maryland
20 Penn Street
Baltimore, MD, 21201

Moderated by  alex, lennart, rmv 

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