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An engineered variant of T4 lysozyme serves as a model for studying induced remote conformational changes in a full protein context. The design involves a duplicated surface helix, flanked by two loops, that switches between two different conformations spanning about 20 Å. Molecular dynamics simulations of the engineered protein, up to 1 μs, rule out α‐helix to β‐sheet transitions within the duplicated...
We developed a straightforward yet effective method of increasing the accuracy of grid-based partial differential equation (PDE) solvers by condensing computational grid points near centers of interest. We applied this “nonlinear mapping” of grid points to a finite-differenced explicit implementation of a time-dependent Schrödinger equation solver in three dimensions. A particular multi-center mapping...
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