Thermal expansivity of amyloid β16–22peptides and their aggregates in water
文献信息
I. Brovchenko, R. R. Burri, A. Krukau, A. Oleinikova
Temperature dependence of the volumetric and structural properties of Aβ16–22 peptides (wild type and pathogenic forms) and their aggregates in water was studied by simulations. The intrinsic thermal expansion coefficient αp of peptides was evaluated by taking into account the difference between the volumetric properties of hydration and bulk water. Single peptides show mainly positive values of αp that correlates with the increasing number of intrapeptide hydrogen bonds upon heating. Negative values of αp found for large peptide aggregates may be attributed to the shrinking of voids inside aggregates with increasing temperature or to their rubber-like elasticity. The peptide surface exposed to water becomes more hydrophobic with increasing aggregate size that appears in decreasing density of hydration water and evidences a hydrophilic character of aggregation.
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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.











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