Polarizable Water Model for the Coarse-Grained MARTINI Force Field

Coarse-grained (CG) simulations have become an essential tool to study a large variety of biomolecular processes, exploring temporal and spatial scales inaccessible to traditional models of atomistic resolution. One of the major simplifications of CG models is the representation of the solvent, which is either implicit or modeled explicitly as a van der Waals particle. The effect of polarization, and thus a proper screening of interactions depending on the local environment, is absent. Given the important role of water as a ubiquitous solvent in biological systems, its treatment is crucial to the properties derived from simulation studies. Here, we parameterize a polarizable coarse-grained water model to be used in combination with the CG MARTINI force field. Using a three-bead model to represent four water molecules, we show that the orientational polarizability of real water can be effectively accounted for. This has the consequence that the dielectric screening of bulk water is reproduced. At the same time, we parameterized our new water model such that bulk water density and oil/water partitioning data remain at the same level of accuracy as for the standard MARTINI force field. We apply the new model to two cases for which current CG force fields are inadequate. First, we address the transport of ions across a lipid membrane. The computed potential of mean force shows that the ions now naturally feel the change in dielectric medium when moving from the high dielectric aqueous phase toward the low dielectric membrane interior. In the second application we consider the electroporation process of both an oil slab and a lipid bilayer. The electrostatic field drives the formation of water filled pores in both cases, following a similar mechanism as seen with atomistically detailed models

Social calls are subject to stabilizing selection in insular bats

Aim Bats communicate by emitting social calls, and these often elicit reactions in conspecifics. Many such vocalizations are species-specific so that unambiguous signals can be transmitted and interpreted by conspecifics. In species-rich assemblages, evolutionary pressures might prompt interspecific diversification of call structure so that communication with heterospecifics is avoided. In species poor island communities, where no risk of miscommunication occurs, stabilizing selection should prevail and preserve call structure and function. Call structure in island bats might be inherited from colonizers from the mainland and be maintained with little change in the absence of selection from heterospecifics. To test this hypothesis we studied Pipistrellus maderensis, an insular taxon occurring on the Madeira Archipelago, the Canary Islands and the Azores. It is closely related to one of the most widespread European pipistrelles, Pipistrellus kuhlii. Pipistrellus maderensis most probably evolved from a common ancestor shared with P. kuhlii, or from founders of that taxon that colonized the islands. We hypothesized that on Madeira Island, where no risk of ambiguous communication with heterospecifics exists, the structure and function of social calls should have been preserved by stabilizing selection. Echolocation calls, subject to different selection pressures, may instead show more pronounced differences between P. maderensis and P. kuhlii. Location Madeira Island (Portugal, Atlantic Ocean), central and southern Italy. Methods We recorded social and echolocation calls from allopatric populations of the two pipistrelles and explored interspecific differences in time and frequency characteristics. We also conducted playback experiments by broadcasting recordings of social calls from P. kuhlii and P. maderensis (taken respectively in peninsular Italy and on Madeira) and monitoring the bats’ responses. Results Social call structure showed a strong similarity between species, whereas echolocation calls were markedly different and exhibited a mean divergence of over 6 kHz in their frequency of maximum energy. On Madeira, P. maderensis significantly reduced flight activity when we broadcast P. kuhlii signals, as did P. kuhlii in Italy in response to P. maderensis calls. Main conclusions Reliable interpretation of social calls provides benefits to both the signaller and the receiver because signals help to optimize food exploitation at foraging sites. In the absence of closely related species that can emit similar calls, this advantage may have acted as a strong evolutionary pressure, stabilizing social call structure in P. maderensis in insular ecosystems with limited foraging resources.info:eu-repo/semantics/publishedVersio

Out-of-plane chiral domain wall spin-structures in ultrathin in-plane magnets

Chiral spin textures in ultrathin films, such as skyrmions or chiral domain walls, are believed to offer large performance advantages in the development of novel spintronics technologies. While in-plane magnetized films have been studied extensively as media for current- and field-driven domain wall dynamics with applications in memory or logic devices, the stabilization of chiral spin textures in in-plane magnetized films has remained rare. Here we report a phase of spin structures in an in-plane magnetized ultrathin film system where out-of-plane spin orientations within domain walls are stable. Moreover, while domain walls in in-plane films are generally expected to be non-chiral, we show that right-handed spin rotations are strongly favoured in this system, due to the presence of the interfacial Dzyaloshinskii-Moriya interaction. These results constitute a platform to explore unconventional spin dynamics and topological phenomena that may enable high-performance in-plane spin-orbitronics devices

Shedding new light on the 18th dynasty mummies of the royal architect kha and his spouse merit

The mummies of Kha and his wife Merit were found intact in an undisturbed tomb in western Thebes near the ancient workers' village of Deir el-Medina. Previous MDCT (this abbreviation needs spelling out) investigations showed that the bodies of Kha and Merit did not undergo classical royal 18th Dynasty artificial mummification, which included removal of the internal organs. It was, therefore, concluded that the retention of the viscera in the body, combined with an absence of canopic jars in the burial chamber, meant the couple underwent a short and shoddy funerary procedure, despite their relative wealth at death. Nevertheless, all internal organs - brain, ocular bulbs/ocular nerves, thoracic and abdominal organs - showed a very good state of preservation, which contradicts the previous interpretation above. In order to better understand the type of mummification used to embalm these bodies, both wrapped mummies were reinvestigated using new generation X-ray imaging and chemical microanalyses Here we provide evidence that both individuals underwent a relatively high quality of mummification, fundamentally contradicting previous understanding. Elucidated "recipes", whose components had anti-bacterial and anti-insecticidal properties, were used to treat their bodies. The time and effort undoubtedly employed to embalm both Kha and Merit and the use of imported costly resins, notably Pistacia, do not support the previously held view that the two individuals were poorly mummified. Despite a lack of evisceration, the approach clearly allowed their in situ preservation as well as affording a fairly successful mummification