# Artificial intelligence techniques for integrative structural biology of intrinsically disordered proteins

arXiv: https://arxiv.org/abs/2012.00885 · HTML: https://mlsanity.com/paper/2012.00885/

## Key facts

- Cited by 1 papers in the map (data through 14 Oct 2026).
- First posted on arXiv 1 Dec 2020.

## Built on by (most cited first, 1 of 1)

- [Coupling streaming AI and HPC ensembles to achieve 100-1000x faster biomolecular simulations](https://mlsanity.com/paper/2104.04797/) (2021)

## Abstract (arXiv)

We outline recent developments in artificial intelligence (AI) and machine learning (ML) techniques for integrative structural biology of intrinsically disordered proteins (IDP) ensembles. IDPs challenge the traditional protein structure-function paradigm by adapting their conformations in response to specific binding partners leading them to mediate diverse, and often complex cellular functions such as biological signaling, self organization and compartmentalization. Obtaining mechanistic insights into their function can therefore be challenging for traditional structural determination techniques. Often, scientists have to rely on piecemeal evidence drawn from diverse experimental techniques to characterize their functional mechanisms. Multiscale simulations can help bridge critical knowledge gaps about IDP structure function relationships - however, these techniques also face challenges in resolving emergent phenomena within IDP conformational ensembles. We posit that scalable statistical inference techniques can effectively integrate information gleaned from multiple experimental techniques as well as from simulations, thus providing access to atomistic details of these emergent phenomena.