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Fluids under extreme confinement exhibit unique structures and intermolecular bonding, distinct from their bulk analogs, driving innovative applications at the water-energy nexus. Probing confined water experimentally at the length scale of…
In this work, we report the heat rectifying capability of a-helices. Using molecular dynamics simulations we show an increased thermal diffusivity in the C-Terminal to N-Terminal direction of propagation. The origin of this effect seems to…
Diffusion in heterogeneous energy and diffusivity landscapes is widespread in biological systems. However, solving the Langevin equation in such environments introduces ambiguity due to the interpretation parameter $\alpha$, which depends…
A minimal off-lattice model for alpha-helical proteins is presented. It is based on hydrophobicity forces and sequence independent local interactions. The latter are chosen so as to favor the formation of alpha-helical structure. They model…
We assess the predictive accuracy of perturbation theory based estimates of changes in covalent bonding due to linear alchemical interpolations among molecules. We have investigated $\sigma$ bonding to hydrogen, as well as $\sigma$ and…
In this work we describe the latest results for the measurements of the hyperfine structure of antiprotonic helium-3. Two out of four measurable super-super-hyperfine SSHF transition lines of the (n,L)=(36,34) state of antiprotonic helium-3…
We derive an electron-vibration model Hamiltonian in a quantum chemical framework, and explore the extent to which such a Hamiltonian can capture key effects of nonadiabatic dynamics. The model Hamiltonian is a simple two-body operator, and…
Using an optical centrifuge to control molecular rotation in an extremely broad range of angular momenta, we study coherent rotational dynamics of nitrogen molecules in the presence of collisions. We cover the range of rotational quantum…
Absorption lines of H$_2$ and HD molecules observed at high redshift in the line of sight towards quasars are a test ground to search for variation of the proton-to-electron mass ratio $\mu$. For this purpose, results from astronomical…
We simulate the electrical properties of a device realized by a G protein coupled receptor (GPCR), embedded in its membrane and in contact with two metallic electrodes through which an external voltage is applied. To this purpose, recently,…
The thermodynamical stability of DNA minicircles is investigated by means of path integral techniques. Hydrogen bonds between base pairs on complementary strands can be broken by thermal fluctuations and temporary fluctuational openings…
A deep understanding of the intricate interactions between particles within a system is a key approach to revealing the essential characteristics of the system, whether it is an in-depth analysis of molecular properties in the field of…
Thermodynamics of helix-coil transitions in amino-acid homo-oligomers are studied by the recently proposed multicanonical algorithms. Homo-oligomers of length 10 are considered for three characteristic amino acids, alanine (helix former),…
The interplay of $\pi$-flux and lattice geometry can yield full localization of quantum dynamics in lattice systems, a striking interference phenomenon known as Aharonov-Bohm caging. At the level of the single-particle energy spectrum, this…
The ammonia dimer (NH3)2 has been investigated using high--level ab initio quantum chemistry methods and density functional theory (DFT). The structure and energetics of important isomers is obtained to unprecedented accuracy without…
A coherent superposition of two electronic states of ozone (ground and Hartley B) is prepared with a UV pump pulse. Using the multiconfiguration time-dependent Hartree approach, we calculate the subsequent time evolution of the two…
In order to investigate the near wing of the Lyman-alpha line, accurate line profile calculations and molecular data are both required due to the existence of a close line satellite responsible for its asymmetrical shape. Lyman-alpha lines…
Recent experimental evidence for collective protein vibrations in the terahertz (THz) domain indicates that energy in biomolecular systems can self-organize in an orderly manner, as anticipated by Fr\"ohlich's theory of condensates within a…
We obtain the phase diagram in the parameter space $(J'/J, \gamma)$ and an accurate estimate of the critical line separating the different phases. We show several measuments of the magnetization, dimerization, nearest neighbours…
The synthetic actin network demands great interest as bio-material due to its soft and wet nature that mimic many biological scaffolding structures. The study of these structures can contribute to a better understanding of this new…