free energy perturbation for examining effect of mutation?

Tom Pochapsky pochapsky at BINAH.CC.BRANDEIS.EDU
Wed Apr 15 09:14:56 EST 1998


We are interested in finding out if anybody has used the MD routines in
XPLOR for free energy pertubation studies of the type done by Peter
Kollman's group (with AMBER) for examining the effect of mutation on a 
protein structure.  I see no obvious way of doing this using the version
of XPLOR that we are running (3.851), but I want to see if more expert
users than us have tried to do this.

Thanks for your help.

Tom Pochapsky
Brandeis University
pochapsky at binah.cc.brandeis.edu



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