Hi Andy-- > > I am interested in performing docking calculations for a 1:1 > proteinA:proteinB complex based on the a) pre-determined DelChi > tensor (via Paramagpy) for the lanthanide-tagged protein (protein > A), b) measured PCS on the partner (protein B), and CSPs on both > sides of the interface. In this case, I am using a model system > where I already know the complex structure, so I am starting from > components where any adjustment upon binding will be minimal > (i.e. it should be fine to do rigid body docking). In scouring what > might already be available for this calculation, I found the script > pasted below, which was included as part of the supplementary > material for this paper: Saio, et al, J Biomol NMR (2010) > 46:271–280. >
The attached script should correspond to this paper: Structure. 2016 December 06; 24(12): 2127–2137. doi:10.1016/j.str.2016.10.007. There may be some small problems with this. Please ask if you have questions. best regards-- Charles ######################################################################## To unsubscribe from the XPLOR-NIH list, click the following link: http://list.nih.gov/cgi-bin/wa.exe?SUBED1=XPLOR-NIH&A=1
dock.py
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