Related papers: 'Perfectly' curvilinear profiles for binding as de…
The pulse profile of PSR B1133+16 is usually regarded as a conal-double structure. However, its multifrequency profiles cannot simply be fitted with two Gaussian functions, and a third component is always needed to fit the bridge region…
Alignment of molecules through electric fields minimizes the averaging over orientations, e. g., in single particle imaging experiments. The response of molecules to external ac electric fields is governed by their polarizability tensor,…
The nucleation of quasicrystals remains a fundamental puzzle, primarily due to the absence of a periodic translational template. Here, we demonstrate that phasons - hidden degrees of freedom unique to quasiperiodic order - drive diverse…
Polymer composite materials require softening to reduce their glass transition temperature and improve processability. To this end, plasticizers, which are small organic molecules, are added to the polymer matrix. The miscibility of these…
The anisotropic feature of charge transfer reactions in realistic proteins cannot be ignored, due to the highly complex chemical structure of bio-molecules. In this work, we have performed the first large-scale quantitative assessment of…
Proteomics will celebrate its 20th year in 2014. In this relatively short period of time, it has invaded most areas of biology and its use will probably continue to spread in the future. These two decades have seen a considerable increase…
Genome-wide experiments to map the DNA-binding locations of transcription-associated factors (TFs) have shown that the number of genes bound by a TF far exceeds the number of possible direct target genes. Distinguishing functional from…
Analyses of individual atherosclerotic plaques are mostly descriptive, relying -- for example -- on histological classification by spectral analysis of ultrasound waves or staining and observing particular cellular components. Such passive…
Traditional multiconfiguration Hartree-Fock (MCHF) and configuration interaction (CI) methods are based on a single orthonormal orbital basis (OB). For atoms with complicated shell structures, a large OB is needed to saturate all the…
This work presents the implementation of a fragment-based, quantum-centric supercomputing workflow for computing molecular electronic structure using quantum hardware. The workflow is applied to predict the relative energies of two…
The charge profile of thermally poled electrets has been studied using two different methods, laser induced pressure pulse (LIPP) and pulsed electroacoustic (PEA), to gain insight into the mechanisms that are activated and assess which is…
The adiabatic connection curve of density functional theory (DFT) is accurately calculated beyond the physical interaction strength for Hooke's atom, two interacting electrons in a harmonic well potential. Extrapolation of the accurate…
Thermodynamic descriptions of all binaries within the Cr-Fe-Mo-Nb-Ni system have been complied and, where necessary, remodeled. Notably, the Cr-Fe and Fe-Mo systems have been remodeled using comprehensive sublattice models for the…
For whole-body (WB) kinetic modeling based on a typical PET scanner, a multi-pass multi-bed scanning protocol is necessary given the limited axial field-of-view. Such a protocol introduces loss of early-dynamics in time-activity curves…
Growing experimental evidence shows that proteins follow one or a few distinct paths when folding. We propose in this paper a procedure to parametrize these observed pathways, and from this parametrization construct effective Hamiltonians…
Polyethylene (PE) chains, with CH2 groups replaced by CBr2 at regular intervals ("precision PE"), have been observed to exhibit competing polymorphs driven by a preference for quantized fold lengths by Tasaki et al. Motivated by this recent…
By using an elegant response function theory, which does not require matching of the messy boundary conditions, we investigate the surface plasmon excitations in the multicoaxial cylindrical cables made up of negative-index metamaterials.…
Determining the physicochemical properties of a protein can reveal important insights in their structure, biological functions, stability, and interactions with other molecules. Although tools for computing properties of proteins already…
Conformational fluctuations are believed to play an important role in the process by which transcription factor proteins locate and bind their target site on the genome of a bacterium. Using a simple model, we show that the binding time can…
The viscous regularization of an ill-posed diffusion equation with bistable nonlinearity predicts a hysteretic behavior of dynamical phase transitions but a complete mathematical \mbox{understanding} of the intricate multiscale evolution is…