We explore the phase diagram of the metastable TIP4P-Ew liquid model water from 360 K down to 150 K at densities ranging from 0.950 to 1.355 g cm(-3). In addition to the low-density/high-density (LDL/HDL) liquid-liquid transition, we observe a structural high-density/very high-density (HDL/VHDL) transformation for the lowest temperatures at 1.30 g cm(-3). The characteristics of the isobars and isotherms suggest the presence of a stepwise HDL/VHDL transition with first-order-like appearance. In addition, we also identify an apparent pretransition at 1.24 g cm(-3), which suggests that the experimentally detected LDA/VHDA transformation might evolve into a multiple-step process with different local structures representing local minima in the free-energy landscape. Such a scenario is supported by a pronounced correlation between the isothermal density dependence of the pressure, with a stepwise increase of the oxygen coordination number, due to the appearance of interstitial water molecules.
The cover picture shows water molecules in different hydration shells at the surface of the model protein ubiquitin. The properties of proteins and the role of solvent in conformational dynamics is a central topic to the DFG-Foschergruppe (FOR 436) which forms the basis of this special issue. The polymorphism, dynamics and function of water at molecular interfaces is discussed with contributions from R.
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