Proteins with a high propensity to aggregate can be largely prevented from doing so with surprisingly small changes to their primary structure. By using a combination of rational design and quantitative measurements of aggregation rates, we show that adding a single charge in specific "gatekeeper" regions is sufficient to change the timescale for amyloid fibril growth from minutes to weeks, thereby dramatically reducing the efficiency of this process.
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http://dx.doi.org/10.1002/cbic.200900144 | DOI Listing |
Materials (Basel)
September 2024
Faculty of Technical Physics, Information Technology and Applied Mathematics, Institute of Physics, Lodz University of Technology, 93-005 Lodz, Poland.
A derivation of a tight-binding model from Schrödinger formalism for various topologies of position-based semiconductor qubits is presented in the case of static and time-dependent electric fields. The simplistic tight-binding model enables the description of single-electron devices at a large integration scale. The case of two electrostatically Wannier qubits (also known as position-based qubits) in a Schrödinger model is presented with omission of spin degrees of freedom.
View Article and Find Full Text PDFSoft Matter
August 2024
Chemical & Biomolecular Engr., Johns Hopkins Univ., Baltimore, MD 21218, USA.
We report total internal reflection microscopy measurements of 3D trajectories of ensembles of micron sized colloidal particles near interfaces with and without adsorbed macromolecules. Evanescent wave scattering reveals nanometer scale motion normal to planar surfaces and sub-diffraction limit lateral motion is resolved image analysis. Equilibrium and non-equilibrium analyses of particle trajectories reveal self-consistent position dependent energies (energy landscapes) and position dependent diffusivities (diffusivity landscapes) both perpendicular and parallel to interfaces.
View Article and Find Full Text PDFBiomimetics (Basel)
December 2023
Chemical Engineering Center, National Research University ITMO, 199004 St. Petersburg, Russia.
A large number of experimental studies have demonstrated that globular proteins can be absorbed from the solution by both polycationic and polyanionic brushes when the net charge of protein globules is of the same or of the opposite sign with respect to that of brush-forming polyelectrolyte chains. Here, we overview the results of experimental studies on interactions between globular proteins and polycationic or polyanionic brushes, and present a self-consistent field theoretical model that allows us to account for the asymmetry of interactions of protein-like nanocolloid particles comprising weak (pH-sensitive) cationic and anionic groups with a positively or negatively charged polyelectrolyte brush. The position-dependent insertion free energy and the net charge of the particle are calculated.
View Article and Find Full Text PDFJ Chem Phys
December 2023
Department of Chemical and Environmental Engineering, University of California, Riverside, California 92521, USA.
Conventional theories of weak polyelectrolytes are either computationally prohibitive to account for the multidimensional inhomogeneity of polymer ionization in a liquid environment or oversimplistic in describing the coupling effects of ion-explicit electrostatic interactions and long-range intrachain correlations. To bridge this gap, we implement the Ising density functional theory (iDFT) for ionizable polymer systems using the single-chain-in-mean-field algorithm. The single-chain-in-iDFT (sc-iDFT) shows significant improvements over conventional mean-field methods in describing segment-level dissociation equilibrium, specific ion effects, and long-range intrachain correlations.
View Article and Find Full Text PDFJ Phys Chem B
July 2023
Department of Chemistry and Institute for Molecular Science and Fusion Technology, Kangwon National University, Chuncheon, Gangwon-do 24341, Republic of Korea.
The effect of the protonation state of glutamic acid on its translocation through cyclic peptide nanotubes (CPNs) was assessed by using molecular dynamics (MD) simulations. Anionic (GLU-), neutral zwitterionic (GLU0), and cationic (GLU+) forms of glutamic acid were selected as three different protonation states for an analysis of energetics and diffusivity for acid transport across a cyclic decapeptide nanotube. Based on the solubility-diffusion model, permeability coefficients for the three protonation states of the acid were calculated and compared with experimental results for CPN-mediated glutamate transport through CPNs.
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