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RMD of DNA/Drug Complexes

Eugene F DeRose ederose at csd.uwm.edu
Mon Dec 16 12:20:46 EST 1996


I am attempting to carry out NOE distance restrained molecular dynamics 
(RMD) calculations, to determine the solution structure of a DNA/glycopeptide
antibiotic complex.  The solution structure of the glycopeptide antibiotic
has previously been determined, via distance geometry/simulated annealing
calculations, using topology and parameter files generated from topallhdg.pro
and parallhdg.pro.  Is the force field, specified by these files, compatible
with the force field, specified by topallhdg.dna/parallhdg.dna, in RMD
calculations of the complex, in which all the standard nonbonded 
interactions are included?

Thanks in advance,

Eugene F. DeRose        Department of Chemistry
Manager NMR Laboratory  University of Wisconsin-Milwaukee
			P.O. Box 413
			Milwaukee, WI 53211-3029
ederose at csd.uwm.edu
voice: 414-229-5896     fax: -5530

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