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nmr structure generation with torsion angle dynamics

Dr. John Badger jb at MSI.COM
Mon Oct 12 11:25:39 EST 1998


 We redeveloped these at MSI - one script which duplicates the
 protocol in the original Stein et al paper, and one script which
 avoids any use of conventional dynamics.

 The success rate for protein structure determination is
 extremely high and, provided the initial high constant
 temperature TAD stage is sufficiently long, the method works
 on very large structures.

 The scripts are part of X-PLOR 98.0, which we released 
 a few months back (versions for SGI, multiprocessor SGI, IBM
 and Compaq Alpha).

 You need to contact MSI to get this version of X-PLOR.

 John Badger

 Product Development Manager, Macromolecular Crystallography
 Molecular Simulations Inc

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