Related papers: Water dimer driven DNA base superstructure with mi…
Water mediates electrostatic interactions via the orientation of its dipoles around ions, molecules, and interfaces. This induced water polarization consequently influences multiple phenomena. In particular, water polarization modulated by…
We examine the physical processes which are involved in the formation and stability of the anomalous states of water reported recently. The initial step of adding a small amount of ionic compound XY to pure water leads to the formation of…
Density Functional Theory calculations are used to investigate the role of substrate-induced cooperative effects on the adsorption of water on a partially oxidized transition metal surface, O(2x2)/Ru(0001). Focussing particularly on the…
Condensing atmospheric water vapor on surfaces is a sustainable approach to potentially address the potable water crisis. However, despite extensive research, a key question remains: what is the physical mechanism governing the condensation…
We review recent advances in the physics of strongly interacting charged systems functioning in water at room temperature. We concentrate on the phenomena which go beyond the framework of mean field theories, whether linear Debye-Huckel or…
Investigations of dielectric properties of water in nanoconfinement are highly relevant for various applications. Here, using a simple capacitor model, we show that the low dielectric constant of nanoconfined water found in molecular…
Aqueous alkylamine mixtures are studied by computer simulations in order to understand the microscopic origin of the water rich side prominent x-ray scattering pre-peaks reported in a recent study. These pre-peaks are puzzling in view of…
Clarification of the detailed mechanisms involved in the DNA polymorphism is an important challenge for computational molecular biophysics. This paper reports about reversible A/B transitions in DNA observed in silico in a simulated…
Polymers contain functional groups that participate in hydrogen bond (H-bond) with water molecules, establishing a robust H-bond network that influences bulk properties. This study utilized molecular dynamics (MD) simulations to examine the…
The mechanism behind mutual recognition of homologous DNA sequences prior to genetic recombination is one of the remaining puzzles in molecular biology. Leading models of homology recognition, based on classical electrostatics, neglect the…
We use molecular dynamics simulations to study the diffusion of water inside deformed carbon nanotubes, with different degrees of eccentricity at 300K. We found a water structural transition between tubular-like to single-file for the (7,7)…
Solvent interactions, particularly hydration, are vital in chemical and biochemical systems. Model systems unveil microscopic details of such interactions. We uncover a specific hydrogen-bonding motif of the biomolecular building block…
Adsorbed layers of water are ubiquitously present at surfaces and fill in microscopic pores, playing a central role in many phenomena in such diverse fields as materials science, geology, biology, tribology, nanotechnology. Despite such…
Biomolecules couple to their aqueous environment through a variety of noncovalent interactions. Local structures at the surface of DNA and RNA are frequently determined by hydrogen bonds with water molecules, complemented by non-specific…
Molecules at the air-water interface often form inhomogeneous layers in which domains of different densities are separated by sharp interfaces. Complex interfacial pattern formation may occur through the competition of short- and long-range…
Molecules with an excess number of hydrogen-bonding partners play a crucial role in fundamental chemical processes, ranging from the anomalous diffusion in supercooled water to the transport of aqueous proton defects and the ordering of…
The dielectric constant of interfacial water has been predicted to be smaller than that of bulk water (= 80) because the rotational freedom of water dipoles is expected to decrease near surfaces, yet experimental evidence is lacking. We…
A theoretical model for the effect of water hydrogen bonding on the thermodynamics of hydrophobic hydration is proposed as a combination of the classical density functional theory with the recently developed probabilistic approach to water…
We evaluate, by means of molecular dynamics simulations employing a realistic DNA coarse-grained model, the phase behaviour and the structural and dynamic properties of tetravalent DNA nanostars, i.e. nanoconstructs completely made of DNA.…
Water inside the low dimensional carbon structures has been considered seriously owing to fundamental interest in its flow and structures as well as its practical impact. Recently, the anomalous perfect penetration of water through graphene…