In the last two decades, our existing notion that most foldable proteins have a unique native
state has been challenged by the discovery of metamorphic proteins, which reversibly …

In the next half-century, physical chemistry will likely undergo a profound transformation,
driven predominantly by the combination of recent advances in quantum chemistry and …

Proteins play a central role in biological processes, and understanding their conformational
variability is crucial for unraveling their functional mechanisms. Recent advancements in …

The biological functions of proteins often depend on dynamic structural ensembles. In this
work, we develop a flow-based generative modeling approach for learning and sampling the …

Recent work suggests that AlphaFold2 (AF2)–a deep learning-based model that can
accurately infer protein structure from sequence–may discern important features of folded …

This study reports a comprehensive analysis and comparison of several AlphaFold2
adaptations and OmegaFold and AlphaFlow approaches in predicting distinct allosteric …

Numerous molecular machines are required to drive the central dogma of molecular biology.
However, the means by which these numerous proteins emerged in the early evolutionary …

High-quality predicted structures enable structure-based approaches to an expanding
number of drug discovery programs. We propose that by utilizing free energy perturbation …

Despite the success of AlphaFold methods in predicting single protein structures, these
methods showed intrinsic limitations in the characterization of multiple functional …

The groundbreaking achievements of AlphaFold2 (AF2) approaches in protein structure
modeling marked a transformative era in structural biology. Despite the success of AF2 tools …