Partially Globular Conformations from Random Charge Sequences. 2022

Min-Kyung Chae, and Nam-Kyung Lee, and Youngkyun Jung, and Albert Johner, and Jean-Francois Joanny
Department of Physics and Astronomy, Sejong University, Seoul 05006, Korea.

Overall charged polymers with quenched charge sequences often adopt partially globular structures which result from the interplay between the disorder in charge sequences and thermal fluctuations. Simple energetic considerations show that structures consisting of alike (equal-size-equal-charge) globules are not favorable: the structures are intrinsically heterogeneous. We predict the globule distributions with the lowest energies in the size-charge space. The favorable structures comprise large (undercharged) and a majority of small (overcharged) globules. These distributions build a well characterized compact subset, which suggests some order. We also perform large scale molecular dynamics simulations on random quenched +/- sequences. Simulation results show that, despite disorder, the random charge sequences preferentially visit the predicted low energy structures and the predicted order emerges in the pearl-size distribution. This good agreement validates a posteriori the simple expression used for the energy. Implications for polyampholytes, polyelectrolytes, and intrinsically disordered proteins are discussed.

UI MeSH Term Description Entries
D011108 Polymers Compounds formed by the joining of smaller, usually repeating, units linked by covalent bonds. These compounds often form large macromolecules (e.g., BIOPOLYMERS; PLASTICS). Polymer
D011487 Protein Conformation The characteristic 3-dimensional shape of a protein, including the secondary, supersecondary (motifs), tertiary (domains) and quaternary structure of the peptide chain. PROTEIN STRUCTURE, QUATERNARY describes the conformation assumed by multimeric proteins (aggregates of more than one polypeptide chain). Conformation, Protein,Conformations, Protein,Protein Conformations
D000071228 Polyelectrolytes Naturally occurring or artificially made water-soluble POLYMERS whose repeating units are ionizable. Polyelectrolytes demonstrate attributes that are typical of salts, such as electrical conductivity, and typical of polymers, such as viscosity. Conjugated Polyelectrolyte,Polyelectrolyte,Conjugated Polyelectrolytes,Polyelectrolyte, Conjugated,Polyelectrolytes, Conjugated
D056004 Molecular Dynamics Simulation A computer simulation developed to study the motion of molecules over a period of time. Molecular Dynamics Simulations,Molecular Dynamics,Dynamic, Molecular,Dynamics Simulation, Molecular,Dynamics Simulations, Molecular,Dynamics, Molecular,Molecular Dynamic,Simulation, Molecular Dynamics,Simulations, Molecular Dynamics
D064267 Intrinsically Disordered Proteins Functional proteins that do not have unique, stable, folded, three-dimensional native structures or that possess non-ordered regions under physiological conditions. They are characterized by extraordinary structural flexibility and plasticity, which enable them to adopt different conformations in response to different stimuli or different interactions. Intrinsically Disordered Protein,Natively Unfolded Protein,Unstructured Protein,Natively Unfolded Proteins,Unstructured Proteins,Disordered Protein, Intrinsically,Protein, Intrinsically Disordered,Protein, Natively Unfolded,Protein, Unstructured,Unfolded Protein, Natively

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