Help with docking problem
3dam5 at QLINK.QUEENSU.CA
Wed Jun 12 10:30:25 EST 1996
I am new to XPLOR and am trying to use it to "dock" a protein
onto an ice surface. I want to fix the protein structure but allow for
movement of hydrogens, and fix the positions of the oxygen atoms of the
ice but allow movement of those hydrogens as well.
I have tried a rigid-body minimization with the ice structure
fixed, followed by a minimization with all coordinates fixed except the
hydrogens. Is there a way to do the minimizations simultaneously?
Does XPLOR handle hydrogen bonding sufficiently to do this?
Any help/advice would be appreciated
Queen's University at Kingston
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