Emmy Noether showed that fundamental physical laws are just a consequence of simple symmetries. A century later, her insights continue to shape physics.

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Understanding how osmolytes influence protein folding is fundamental in biology and biotechnology. We developed a computational pipeline to investigate the structural and thermodynamic effects of osmolytes across the protein folding landscape: Using coarse-grained simulations to generate folding ensembles, we then employed atomistic simulations to explore each conformation in aqueous solutions of urea and TMAO. Minimum-distance distribution functions and the Kirkwood-Buff solvation theory provide unprecedented details on the solvation structures and thermodynamics. We studied two model proteins: the β-sheet SH3 domain and the helical B domain of protein A (BdpA). Urea stabilizes most denatured states, while TMAO destabilizes them. However, urea destabilizes partially denatured states of BdpA, which are only marginally affected by TMAO, demonstrating that osmolytes can selectively interfere with denaturation pathways. We show that urea-induced denaturation arises from strengthened non-specific interactions in unfolded states, leading to increased protein dehydration. Cosolvent effects on folding free energies match experimental data within 1 kcal/mol, validating force-fields and analysis methods. These findings provide a novel perspective on osmolyte-protein interplay, with implications for solvent and biomolecular design. ### Competing Interest Statement The authors have declared no competing interest.

This study examines the influence of cation hydrophobicity on protein solvation in aqueous solutions of Ionic Liquids. Ubiquitin solvation structures and thermodynamics in systems with 1-ethyl-3-methy...

The β-glucosidase enzyme is a glycosyl hydrolase that breaks down the β-1,4 linkage of cellobiose. It is inhibited by glucose at high concentrations d…

Proposta impede a concessão de incentivos fiscais e terrenos públicos a empresas organizadas em acordos que restrinjam a competitividade do produto mato-grossense

Apesar da alta do setor agrícola e pecuário, o consumo e as principais indústrias do país continuem sofrendo com os impactos das medidas econômicas do presidente Javier Milei.

Description We are seeking a highly skilled and motivated Software Engineer to join our team, focusing on the development of cutting-edge geospatial software solutions. The ideal candidate will have s...

CAES005 - Introdução à Programação Funcional. Contribute to adolfont/caes005-introduction-to-functional-programming development by creating an account on GitHub.

Pluto.jl notebooks

A aluna Gabriela Fasolo Pivaro, orientada pelo Prof. Dr. Gildo Girotto Junior (IQ-Unicamp), ligada ao PECIM - Programa de Pós-Graduação Multiunidades em Ensino de Ciências e Matemática, recebeu, em re...