Related papers: Structure of a model salt bridge in solution inves…
Structural bioinformatics and van der Waals density functional theory are combined to investigate the mechanochemical impact of a major class of histone-DNA interactions, namely the formation of salt bridges between arginine residues in…
We have simulated the motion of a single vertical, two-dimensional liquid bridge spanning the gap between two flat, horizontal solid substrates of given wettabilities, using a multicomponent pseudopotential lattice Boltzmann method. For…
Here we study the shapes of droplets captured between chemically distinct parallel plates. This work is a preliminary step toward characterizing the influence of second-phase bridging between biomolecular surfaces on their solution…
The spectroscopy and structural dynamics of a deep eutectic mixture (KSCN/acetamide) with varying water content is investigated from 2D IR (with the C-N stretch vibration of the SCN$^-$ anions as the reporter) and THz spectroscopy.…
We study under which general conditions a pair of Dirac points in the electronic spectrum of a two-dimensional crystal may merge into a single one. The merging signals a topological transition between a semi-metallic phase and a band…
In this work, the morphology of nematic capillary nanobridges in slit pores separated by a vertical distance $D$ will be characterised by Monte Carlo simulations for oblate molecules nematogen modelled by the Gay-Berne potential. Previous…
Molecular dynamics in pure water and aqueous salt solutions remain incompletely understood, partly due to the apparent contradictions between results from different spectroscopic techniques. In this work, we demonstrate, by detailed…
We calculate the differential conductance (dI/dV) corresponding to scanning tunneling spectroscopy (STS) measurements for two magnetic atoms adsorbed on a metal surface with the aid of the numerical renormalization group (NRG) technique. We…
Predicting the asymmetric structure and dynamics of solvated hydroxide and hydronium in water has been a challenging task from ab initio molecular dynamics (AIMD). The difficulty mainly comes from a lack of accurate and efficient…
The solvation structure of protons in aqueous media is highly relevant to electric properties and to proton transport in liquids and membranes. At ambient temperature, polar liquids display structural fluctuations on femto- to picosecond…
The extent of contact and solvent shared ion pairs of phosphate groups with Na$^+$, Ca$^{2+}$ and Mg$^{2+}$ ions in aqueous environment and their relevance for the stability of polyanionic DNA and RNA structures is highly debated. Employing…
Acid solutions exhibit a variety of complex structural and dynamical features arising from the presence of multiple interacting reactive proton defects and counterions. However, disentangling the transient structural motifs of proton…
Proteins are vital biological molecules found in every living organism, and their function is determined by what shape they fold into. Peptides are essentially subsets of proteins, and therefore ideal as model systems for protein folding.…
Because it is sensitive to fluctuations occurring over femtoseconds to picoseconds, gigahertz-to-terahertz dielectric relaxation spectroscopy can provide a valuable window into water's most rapid intermolecular motions. In response, we have…
A Double Ising Spin model for uniaxially structurally modulated materials exhibits as a special feature phase transitions between phases with equal wave numbers but different pseudo spin configurations. The character of these `internal'…
The structure of a single alanine-based Ace-AEAAAKEAAAKA-Nme peptide in explicit aqueous electrolyte solutions (NaCl, KCl, NaI, and KF) at large salt concentrations (3-4 M) is investigated using 1 microsecond molecular dynamics (MD)…
A conducting bridge of a single hydrogen molecule between Pt electrodes is formed in a break junction experiment. It has a conductance near the quantum unit, G_0 = 2e^2/h, carried by a single channel. Using point contact spectroscopy three…
We present maps of Ganymede's surface composition with almost complete longitude coverage, acquired using high spatial resolution near-infrared (0.95 to 1.65$\mu m$) observations from the ground-based VLT/SPHERE instrument. Observed…
We examine theoretically the effects of the bonding geometries at the gold-thiol interfaces on the inelastic tunneling spectra of propanedithiolate (PDT) molecules bridging gold electrodes and show that inelastic tunneling spectroscopy…
Understanding the three-dimensional (3D) structure and stability of DNA is fundamental for its biological function and the design of novel drugs. In this study, we introduce an improved coarse-grained (CG) model, incorporating a more…