[phenixbb] Ensemble refinement, starting water structure and alternative conformations
tom.burnley at gmail.com
Mon Aug 19 11:19:23 PDT 2013
The waters are moved / re-picked during ensemble refinement so it's not
necessary remove them in the input structure.
On 19 August 2013 11:08, Joseph Noel <noel at salk.edu> wrote:
> Is it important (or at least useful) to remove any waters before
> initiating ensemble refinement wherein the waters are located in what is
> obvious electron density for alternative conformations of side chains?
> Would the presence of such waters possibly result in ensemble refinement
> NOT modeling the alternative conformations?
> Joseph P. Noel, Ph.D.
> Arthur and Julie Woodrow Chair
> Investigator, Howard Hughes Medical Institute
> Professor, The Jack H. Skirball Center for Chemical Biology and Proteomics
> The Salk Institute for Biological Studies
> 10010 North Torrey Pines Road
> La Jolla, CA 92037 USA
> Phone: (858) 453-4100 extension 1442
> Cell: (858) 349-4700
> Fax: (858) 597-0855
> E-mail: noel at salk.edu
> Publications & Citations:
> Homepage Salk: http://www.salk.edu/faculty/noel.html
> Homepage HHMI: http://hhmi.org/research/investigators/noel.html
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