Molecular dynamics simulation of an atom-resolved bacteriophage P22 capsid model is used to delineate the underlying mechanism of early stage P22 self-assembly. A dimer formed by the C-terminal fragment of scaffolding protein with a new conformation is demonstrated to catalyze capsomer (hexamer and pentamer) aggregation efficiently. Effects of scaffolding protein/coat protein binding patterns and scaffolding protein concentration on efficiency, fidelity, and capsid curvature of P22 self-assembly are identified.

A new end-core-end naphthalenediimide-based ligand N, naphthalene diimide (3-imntd) was synthesized. Single crystals of the free ligand and its Hg II , Cd II , and Cu II halide complexes were obtained. All the compounds were fully characterized by elemental analysis, IR spectroscopy, single-crystal XRD, and DFT studies. The XRD and DFT calculations revealed three different kinds

Plasmon properties are of significant interest in pure and applied nanoscience. While time-dependent density functional theory (TDDFT) can be used to study plasmons, it becomes impractical for elucidating the effect of size, geometric arrangement, and dimensionality in complex nanosystems. In this study, a new multiscale formalism that addresses this challenge is proposed. This formalism is based on Trotter factorization and the explicit introduction of a coarse-grained (CG) structure function constructed as the Weierstrass transform of the electron wavefunction. This CG structure function is shown to vary on a time scale much longer than that of the latter. A multiscale propagator that coevolves both the CG structure function and the electron wavefunction is shown to bring substantial efficiency over classical propagators used in TDDFT. This efficiency follows from the enhanced numerical stability of the multiscale method and the consequence of larger time steps that can be used in a discrete time evolution. The multiscale algorithm is demonstrated for plasmons in a group of interacting sodium nanoparticles (15-240 atoms), and it achieves improved efficiency over TDDFT without significant loss of accuracy or space-time resolution.

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The cover picture shows that an “end‐core‐end”‐type NDI‐based ligand could take either trans, L or cis conformations, just like the two pincers of a crab can have different relative positions. Its coordination with HgII, CdII, CuII halides leads to the formation of M2L2 metallocycles, 1D zigzag chains or ML metallocycle structures. Details are discussed in the article by M. Pan, C.‐Y. Su et al. on p. 1171 ff.