Related papers: H-bonds in Crambin: Coherence in an alpha helix
$\delta$-AlOOH ($\delta$) is a high-pressure hydrous phase that participates in the deep geological water cycle. At 0 GPa, $\delta$ has asymmetric hydrogen bonds (H-bonds). Under pressure, it exhibits H-bond disordering, tunneling, and…
Hydrogen bonds and other non-covalent interactions play a crucial role in maintaining the structural integrity and functionality of biological macromolecules such as proteins and nucleic acids. Accurate identification and analysis of these…
The calculations and analysis of a variance have shown, that masses of mesons up to 1000 MeV strongly correlate with a model spectrum of potential wells at mass of harmonic up-quark 105.6 MeV. It is shown, that probability of casual…
Experimental observations suggest that molecular adsorbates exhibit a larger friction coefficient than atomic species of comparable mass, yet the origin of this increased friction is not well understood. We present a study of the…
Hydrogenated silicenes possess peculiar properties owing to the strong H-Si bonds, as revealed by an investigation using first principles calculations. The various charge distributions, bond lengths, energy bands, and densities of states…
A chiral 4-fermion or 4-unit charge Coulomb structure for perturbed atom H implies that an intra-atomic H-Hbar transition must obey the same quantitative criteria as a classical intra-molecular Walden inversion. In a trigonal pyramid model…
Electronic decoherence processes in trans-polyacetylene oligomers are considered by explicitly computing the time dependent molecular polarization from the coupled dynamics of electronic and vibrational degrees of freedom in a mean-field…
Coherent bremsstrahlung of high energy electrons moving in a three-dimensional imperfect periodic lattice consisting of a complicated system of atoms is considered. On the basis of the normalized probability density function of the…
The role of the rigidity of a peptide chain in its equilibrium dynamics is investigated within a realistic model with stringent microscopically derived coupling interaction potential and effective on-site potential. The coupling interaction…
Algorithms that detect covariance between pairs of columns in multiple sequence alignments are commonly employed to predict functionally important residues and structural contacts. However, the assumption that co-variance only occurs…
Cosine-shaped bands that occur in DFT-based electronic band structures for MgB2 are further analyzed with calculations along reciprocal directions parallel to the high symmetry G-A direction at regular intervals along G-M. Band degeneracies…
A model of the collisional kinetics of energetic hydrogen atoms, molecules, and ions in pure H$_2$ discharges is used to predict H$_\alpha$ emission profiles and spatial distributions of emission from the cathode regions of low-pressure,…
Spectral observations below Lyman-alpha are now obtained with the Cosmic Origin Spectrograph (COS) on the Hubble Space Telescope (HST). It is therefore necessary to provide an accurate treatment of the blue wing of the Lyman-alpha line that…
We develop an approach to describing coherent Compton scattering of photons in the keV energy range from hydrogen and helium atoms based on a relativistic version of the AA-approximation within the standard perturbative S-matrix formalism.…
Reverberation lags in AGN were first discovered in the NLS1 galaxy, 1H0707-495. We present a follow-up analysis using 1.3 Ms of data, which allows for the closest ever look at the reverberation signature of this remarkable source. We…
We use density functional theory based first-principles method to investigate the bandstructure and phase stability in the laterally grown hexagonal C$_x$(BN)$_{1-x}$, two-dimensional Graphene and $h$-BN hybrid nanomaterials, which were…
The associative interaction, such as hydrogen bonding, can bring about versatile functionalities to polymer systems, which has been investigated by tremendous researches, but the fundamental understanding on association process is still…
We have extended our experimentally constrained molecular relaxation technique (P. Biswas {\it et al}, Phys. Rev. B {\bf 71} 54204 (2005)) to hydrogenated amorphous silicon: a 540-atom model with 7.4 % hydrogen and a 611-atom model with 22…
The hysteretic behavior exhibited by collagen fibrils, when subjected to cyclic loading, is known to result in both dissipation as well as accumulation of residual strain. On subsequent relaxation, partial recovery has also been reported.…
We investigate the phase behavior of symmetric AB diblock copolymers confined into a thin film. The film boundaries are parallel, impenetrable and attract the A component of the diblock copolymer. Using a self-consistent field technique…