Oct 2026· Current Opinion in Structural Biology· Vol 102, pp.
103420
· 0 citations· 33 references
Medicine
TL;DR
This review highlights experimental and computational exploration of how localized energetic frustration is linked to protein function.
Abstract
Energy landscape theory is the accepted theoretical framework for understanding protein folding based on minimizing frustration. The theory provides an algorithm to learn the energy of amino acid interactions within a folded protein structure that also allows evaluation of localized regions of frustration. Most amino acid contacts are minimally frustrated or neutral, but patches of amino acid contacts are highly frustrated. These energetically unfavorable interactions are mostly found on the protein surface and have been linked to protein function in various ways. This review highlights experimental and computational exploration of how localized energetic frustration is linked to protein function.
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It is demonstrated that linker-free PROTACs can outperform traditional designs, marking a paradigm shift in PROTAC development for targeted protein degradation.
Pinal, a 16-billion-parameter foundation model that produces protein candidates from natural-language functional descriptions, supports natural language as a high-level interface for candidate generation in protein design, enabling programmable exploration with reduced reliance on manually specified structural or seque...
A new machine-learning framework aims to improve the success rate of computational protein design while moving away from results that reproduce sequences found in nature.
