Related papers: Internal water and microsecond dynamics in myoglob…
A site-site interaction model is proposed for water in two-dimension, as an alternative to the traditional Mercedes-Benz model. In MB model, water molecules are modeled as 2-dimensional Lennard-Jones disks with three hydrogen bonding arms…
An approach has been proposed to characterize the competitive association of D2O and to study the heterogeneity of hydration water adsorbed by the protein, immunoglobulin G, using methodology for determining of non-freezing water in mixed…
Binding energies (BEs) of adsorbates on interstellar dust grains critically control adsorption, desorption, diffusion, and surface reactivity, and therefore strongly influence astrochemical models of star- and planet-forming regions. While…
We determine potentials of the mean force for interactions of amino acids with four common surfaces of ZnO in aqueous solutions. The method involves all-atom molecular dynamics simulations combined with the umbrella sampling technique. The…
The ability of water to dissolve biomolecules is crucial for our life. It has been shown that protein has a profound effect on the behavior of water in its hydration shell, which in turn affects the structure and function of the protein.…
In this work we investigate the Fe$_3$O$_4$(001) surface/water interface by combining several theoretical approaches, ranging from a hybrid functional method (HSE06) to density-functional tight-binding (DFTB) to molecular mechanics (MM).…
The properties of water can have a strong dependence on the confinement. Here, we consider a water monolayer nanoconfined between hydrophobic parallel walls under conditions that prevent its crystallization. We investigate, by simulations…
Hydrodynamic interactions (HIs), namely solvent mediated long-range interactions between dispersed particles, play a crucial role in the assembly and dynamics of many active systems, from swimming bacteria to swarms of propelling…
Many microorganisms swim through gels, materials with nonzero zero-frequency elastic shear modulus, such as mucus. Biological gels are typically heterogeneous, containing both a structural scaffold (network) and a fluid solvent. We analyze…
The motion of suspended colloidal particles generates fluid disturbances in the surrounding medium that create interparticle interactions. While such colloidal hydrodynamic interactions (HIs) have been extensively studied in viscous…
Perfectly controlled molecules are at the forefront of the quest to explore chemical reactivity at ultra low temperatures. Here, we investigate for the first time the formation of the long-lived intermediates in the time-dependent…
We use a theoretical approach to reveal the electronic and structural properties of molybdenum impurities between MoS$_{2}$ bilayers. We find that interstitial Mo impurities are able to reverse the well-known stability order of the pristine…
We have investigated the dynamics of water confined in mesostructured porous silicas (SBA-15, MCM-41) and four periodic mesoporous organosilicas (PMOs) by dielectric relaxation spectroscopy. The influence of water-surface interaction has…
Magnetohydrodynamics (MHD) describes the interaction between electrically conducting fluids and electromagnetic fields. We propose and analyze a symplectic, second-order algorithm for the evolutionary MHD system in Els\"asser variables. We…
Active motions of a biological membrane can be induced by non-thermal fluctuations that occur in the outer environment of the membrane. We discuss the dynamics of a membrane interacting hydrodynamically with an active wall that exerts…
The effects of water wetting conditions on the transport properties of molecular nano-junctions are investigated theoretically by using a combination of classical molecular dynamics and first principles electronic transport calculations.…
Molecular dynamics simulations combined with periodic electronic structure calculations are performed to decipher structural, thermodynamical and dynamical properties of the interfaced vs. confined water adsorbed in hexagonal 1D channels of…
Magnetic nanogels (MNG) -- soft colloids made of polymer matrix with embedded in it magnetic nanoparticles (MNPs) -- are promising magneto-controllable drug carriers. In order to develop this potential, one needs to clearly understand the…
Energy dissipation in water is very fast and more efficient than in many other liquids. This behavior is commonly attributed to the intermolecular interactions associated with hydrogen bonding. Here, we investigate the dynamic energy flow…
The momentum distribution of the protons in ice Ih, ice VI, high density amorphous ice and water in carbon nanotubes at low temperatures has been measured using deep inelastic neutron scattering. We find that the momentum distribution for…