Related papers: More than one dynamic crossover in protein hydrati…
Understanding the hydration and diffusion of ions in water at the molecular level is a topic of widespread importance. The ammonium ion (NH$_4^+$) is an exemplar system that has received attention for decades because of its complex…
The long debated protein dynamical transition was recently found also in non-biological macromolecules, such as poly-N-isopropylacrylamide (PNIPAM) microgels. Here, by using atomistic molecular dynamics simulations, we report a description…
In this article we investigate through molecular dynamics simulations the diffusion behavior of the TIP4P/2005 water when confined in pristine and deformed carbon nanotubes (armchair and zigzag). To analyze different diffusive mechanisms,…
Water is vital for life, and without it biomolecules and cells cannot maintain their structures and functions. The remarkable properties of water originate from its ability to form hydrogen-bonding networks and dynamics, which the…
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…
There have been ample studies of the many phases of H2O in both its solid and low pressure liquid states, and the transitions between them. Using molecular dynamics simulations we address the hitherto unexplored deeply supercritical…
We present a novel statistical mechanics formalism for the theoretical description of the process of protein folding$\leftrightarrow$unfolding transition in water environment. The formalism is based on the construction of the partition…
The density of a protein molecule is a key property within a variety of experimental techniques. We present a computational method for determining protein mass density that explicitly incorporates hydration effects. Our approach uses…
We present a Molecular Dynamics study of the single particle dynamics of supercooled water confined in a silica pore. Two dynamical regimes are found: close to the hydrophilic substrate molecules are below the Mode Coupling crossover…
Theoretical cross sections for the pressure broadening by hydrogen of rotational transitions of water are compared to the latest available measurements in the temperature range 65-220 K. A high accuracy interaction potential is employed in…
By confining water in nanopores, so narrow that the liquid cannot freeze, it is possible to explore its properties well below its homogeneous nucleation temperature TH ~ 235 K. In particular, the dynamical parameters of water can be…
Numerical simulations for a number of water models have supported the possibility of a metastable liquid-liquid critical point (LLCP) in the deep super-cooled region. Here we consider a theoretical model for a supercooled liquid water…
Glycerol acts as a natural cryoprotectant by depressing the temperature of ice nucleation and slowing down the dynamics of water mixtures. In this work we characterize dynamics -- diffusion, viscosity, and hydrogen-bond dynamics -- as well…
Comparing the obtained experimental data for the proton magnetic relaxation with the microcalorimetric ones it is concluded that in the aqueous solution of collagen + DNA at temperatures below 35oC a stable molecular complex collagen-DNA is…
The air-water interface plays a crucial role in many aspects of science, because of its unique properties, such as a two-dimensional hydrogen bond (HB) network and completely different HB dynamics compared to bulk water. However, accurately…
Water hydrating phospholipid membranes determine their stability and function, as well as their interaction with other molecules. In this article we study, using all-atom molecular dynamics simulations, the rotational and translational…
Two-dimensional infrared spectroscopy experiments have presented new results regarding the dynamics of the hydrated excess proton (aka <q>hydronium</q> cation solvated in water). It has been suggested by these experiments that the hydrated…
In models of Pt 111 and Pt 100 surfaces in water, motions of molecules in the first hydration layer are spatially and temporally correlated. To interpret these collective motions, we apply quantitative measures of dynamic heterogeneity that…
Hydrogen bonds are a common feature in protein folding and aggregation. Due to their chemical peculiarities in terms of strength and directionality, a particular attention must be paid to the definition of the hydrogen bond potential…
The interface between hemoglobin (Hb) and its environment, in particular water, is of great physiological relevance. Here, results from {\it in vitro}, {\it in vivo}, and computational experiments (molecular dynamics simulations) are…