Modeling Boltzmann weighted structural ensembles of proteins using AI based methods

20 September 2024, Version 1
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

This review highlights recent advances in AI-driven methods for generating Boltzmann-weighted structural ensembles, which are crucial for understanding biomolecular dynamics and drug discovery. With the rise of deep learning models like AlphaFold2, there has been a shift toward more accurate and efficient sampling of structural ensembles. The review discusses the integration of AI with traditional molecular dynamics techniques as well as experiments, the challenges of conformational sampling, and future directions for AI-driven research in structural biology, particularly in drug discovery and protein dynamics.

Keywords

generative AI sampler
AI-assisting traditional sampling

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