We introduce a Python-based program that utilizes the large database of (13)C and (15)N chemical shifts in the Biological Magnetic Resonance Bank to rapidly predict the amino acid type and secondary structure from correlated chemical shifts. The program, called PACSYlite Unified Query (PLUQ), is designed to help assign peaks obtained from 2D (13)C-(13)C, (15)N-(13)C, or 3D (15)N-(13)C-(13)C mag...

The specific interactions between base pairs and amino acids were studied by the multicanonical Monte Carlo method. We sampled numerous interaction configurations and side-chain conformations of the amino acid by the multicanonical algorithm, and calculated the free energies of the interactions between an amino acid at given Cα positions and a fixed base pair. The contour maps of free energy de...

Selective activation of the C(sp3)−H bond is an important process in organic synthesis, where efficiently activating a specific without causing side reactions remains one chemistry's great challenges. Here we report that illuminated plasmonic silver metal nanoparticles (NPs) can abstract hydrogen from Cα atom alkyl aryl ether β-O-4 linkage. The intense electromagnetic near-field generated at NP...

The effective fragment potential (EFP) approach, which can be described as a nonempirical polarizable force field, affords an accurate first-principles treatment of noncovalent interactions in extended systems. EFP can also describe the effect of the environment on the electronic properties (e.g., electronic excitation energies and ionization and electron-attachment energies) of a subsystem via...

Immunotherapy of cancer envisions the adoptive transfer of T-cells genetically engineered with tumor-specific heterodimeric α/β T-cell receptors (TCRα/β). However, potential mispairing of introduced TCRα/β-chains with endogenous β/α-ones may evoke unpredictable autoimmune reactivities. A novel single chain (sc)TCR format relies on the fusion of the Vα-Linker-Vβ-fragment to the TCR Cβ-domain and...

Bones' strength is achieved and maintained through adaptation to load bearing. The role of the protein kinase PKCα in this process has not been previously reported. However, we observed a phenotype in the long bones of Prkca(-/-) female but not male mice, in which bone tissue progressively invades the medullary cavity in the mid-diaphysis. This bone deposition progresses with age and is prevent...

We study the typical behavior of strongly monoHölder functions from the prevalence point of view. To this end we first prove wavelet-based criteria for strongly monoHölder functions. We then use the notion of prevalence to show that the functions of Cα(R) are almost surely monoHölder with Hölder exponent α. Finally, we prove that for any α ∈ (0, 1) on a prevalent set of C(R) the Hausdorff dimen...