Fun. It makes a nice point that molecules are flexible. Probably still a notch above what we are talking about here -- so far, the minimization is restricted to the molecule containing the atom pulled, and all other atoms are ignored.
Bob On Fri, May 21, 2010 at 12:20 PM, Eric Martz <[email protected]>wrote: > At 5/21/10, Philip Bays wrote: > >Yes, both the Sculpt and the smiles conversion applet are fixed. Thanks. > > > >I tend to agree with Angel and Rich on the Sculpt > >capability. While it is really cute, I am not sure how to use > >it. I played with Sculpt when it first came out years ago. Could > >never figure out what to use it for then either:-( > > Here's the most fun thing I ever did with MDL Sculpt (Mark Surles' > program), now shown in Jmol. > > (Its a simulation of an HIV protease inhibitor binding to the > protease with sidechains adjusting) > > N.B. click on the "Play Animation" button in the section "Molecular > Playground Animation" to see the simulation. The sidechains appear > near the end of the animation. > > > http://proteopedia.org/wiki/index.php/Molecular_Playground/HIV_Protease_Inhibitor > > -Eric > > > > ------------------------------------------------------------------------------ > > _______________________________________________ > Jmol-users mailing list > [email protected] > https://lists.sourceforge.net/lists/listinfo/jmol-users > -- Robert M. Hanson Professor of Chemistry St. Olaf College 1520 St. Olaf Ave. Northfield, MN 55057 http://www.stolaf.edu/people/hansonr phone: 507-786-3107 If nature does not answer first what we want, it is better to take what answer we get. -- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900
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