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RAP opportunity at National Institute of Standards and Technology     NIST

Creating Computational Techniques to Investigate the Ensemble Structures of Flexible Proteins In Combination with Neutron Scattering Data


Material Measurement Laboratory, Biomolecular Measurement Division

opportunity location
50.64.51.C0789 Gaithersburg, MD

NIST only participates in the February and August reviews.


name email phone
Christina Bergonzo (240)314-6333
Yun Liu 301.975.6235


Flexible proteins, such as monoclonal antibodies are widely used platforms for treating disease. However, the complexity of their structure makes generating actionable predictions of critical quality attributes (CQAs) difficult. True advancement in making these predictions requires a shift in understanding the problem, from a single-structure representation to using ensembles of structures as the best predictors of experimental data. This requires a bottom-up reimagining of many different methodological assumptions, that are currently based around simple single conformations of globular proteins. To address this gap, molecular dynamics (MD) simulations and Neutron Scattering will be used to perform structural characterization of flexible proteins, such as monoclonal antibody therapeutic drug platforms. The postdoctoral researcher will create computational models that integrate structural predictions and neutron scattering data using ensembles instead of current single structure implementations. The integration of simulation and experiment will yield methods that can be applied to large biopharmaceutical products or platforms, and change the way scientists fundamentally deal with these types of data and biological systems.

key words
biotechnology; drug products; neutron scattering; ensemble structures; MD simulations; computation


Citizenship:  Open to U.S. citizens
Level:  Open to Postdoctoral applicants


Base Stipend Travel Allotment Supplementation
$82,764.00 $3,000.00
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