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Poster
in
Workshop: Machine Learning in Structural Biology

Generative modeling of protein ensembles guided by crystallographic electron densities

Sai Advaith Maddipatla · Nadav Sellam · Sanketh Vedula · Ailie Marx · Alex Bronstein

[ ]
[ Poster] 
 
presentation: Machine Learning in Structural Biology
Sun 15 Dec 8:30 a.m. PST — 5 p.m. PST

Abstract:

Proteins are dynamic, adopting ensembles of conformations. The nature of this conformational heterogenity is imprinted in the raw electron density measurements obtained from X-ray crystallography experiments. Fitting an ensemble of protein structures to these measurements is a challenging, ill-posed inverse problem. We propose a non-i.i.d. ensemble guidance approach to solve this problem using existing protein structure generative models and demonstrate that it accurately recovers complicated multi-modal alternate protein backbone conformations observed in certain single crystal measurements.

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