Sampling Conformational Ensembles of Highly Dynamic Proteins via Generative Deep Learning
Talant Ruzmetov,
Ta I Hung,
Saisri Padmaja Jonnalagedda
et al.
Abstract:Proteins are inherently dynamic, and their conformational ensembles are functionally important in biology. Large scale motions may govern protein structure function relationship, and numerous transient but stable conformations of intrinsically disordered proteins (IDPs) can play a crucial role in biological function. Investigating conformational ensembles to understand regulations and disease related aggregations of IDPs is challenging both experimentally and computationally. In this paper first an unsupervise… Show more
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