Structure Determination with Xplor-NIH

Saturday October 26th: 1-4 pm

Presented by Dr. Charles D. Schwieters

Director of the Computational Biomolecular
Magnetic Resonance Core, NIDDK, NIH

1:00 – 2:00 pm : Introduction to Xplor-NIH (Lecture hall MBB 1414)
Dr. Schwieters will provide an introduction to the general tools for structure determination available using Xplor-NIH’s Python interface including the use of the internal variable module for minimization and dynamics parallel structure calculations. An overview will be given of the use of experimental data from various NMR experiments, in addition to other techniques, such as SAXS, cryo-EM and DEER.

2:00 – 4:00 pm : Hands-on session (Computational lab MBB 1340)
During the hands-on session simple Xplor-NIH scripts will be reviewed line-by-line. The remainder of the session consists of a variety of self-guided pre-worked examples. Dr. Schwieters will also be available for one-on-one consultation.

Attendees are encouraged to bring data sets related to their research project on their own laptops. Xplor NIH can be downloaded for free at

* Xplor-NIH will also be available on a limited number of computers in the computational lab