Computational investigation of structure, dynamics and nucleation kinetics of a family of modified Stillinger-Weber model fluids in bulk and free-standing thin films

In recent decades, computer simulations have found increasingly widespread use as powerful tools of studying phase transitions in wide variety of systems. In the particular and very important case of aqueous systems, the commonly used force-fields tend to offer quite different predictions with respect to a wide range of thermodynamic and kinetic properties, including the ease of ice nucleation, the propensity to freeze at a vapor-liquid interface, and the existence of a liquid-liquid phase transition. It is thus of fundamental and practical interest to understand how different features of a given water model affect its thermodynamic and kinetic properties. In this work, we use the forward-flux sampling technique to study the crystallization kinetics of a family of modified Stillinger-Weber (SW) potentials with energy ($\epsilon$) and length ($\sigma$) scales taken from the monoatomic water (mW) model, but with different tetrahedrality parameters ($\lambda$). By increasing $\lambda$ from 21 to 24, we observe the nucleation rate increases by 48 orders of magnitude at a supercooling of ${\zeta}=T/T_m=0.845$. Using classical nucleation theory, we are able to demonstrate that this change can largely be accounted for by the increase in $|\Delta\mu|$, the thermodynamic driving force. We also perform rate calculations in freestanding thin films of the supercooled liquid, and observe a crossover from a surface-enhanced crystallization at $\lambda = 21$ to a bulk-dominated crystallization for $\lambda\ge22$.Comment: 10 pages, 9 figures, five table

Fermionic bound states in Minkowski-space: Light-cone singularities and structure

The Bethe-Salpeter equation for two-body bound system with spin $1/2$ constituent is addressed directly in the Minkowski space. In order to accomplish this aim we use the Nakanishi integral representation of the Bethe-Salpeter amplitude and exploit the formal tool represented by the exact projection onto the null-plane. This formal step allows one i) to deal with end-point singularities one meets and ii) to find stable results, up to strongly relativistic regimes, that settles in strongly bound systems. We apply this technique to obtain the numerical dependence of the binding energies upon the coupling constants and the light-front amplitudes for a fermion-fermion $0^+$ state with interaction kernels, in ladder approximation, corresponding to scalar-, pseudoscalar- and vector boson exchanges, respectively. After completing the numerical survey of the previous cases, we extend our approach to a quark-antiquark system in $0^-$ state, taking both constituent-fermion and exchanged boson masses, from lattice calculations. Interestingly, the calculated light-front amplitudes for such a mock pion show peculiar signatures of the spin degrees of freedom.Comment: 22 pages, 7 figures, bst file include

Lactococcus lactis subsp. lactis as a natural anti-listerial agent in the mushroom industry

peer-reviewedMushroom growth substrates from different commercial producers of mushrooms (Agaricus bisporus) were screened for the presence of bacteria with potential for use as biocontrol agents for controlling Listeria monocytogenes in the mushroom production environment. Eight anti-listerial strains were isolated from different sources and all were identified using 16s rRNA gene sequencing as Lactococcus lactis subsp. lactis. Whole-genome sequencing of the Lc. lactis isolates indicated that strains from different sites and substrate types were highly similar. Colony MALDI-TOF mass spectrometry found that these strains were Nisin Z producers but inhibitory activity was highly influenced by the incubation conditions and was strain dependant. The biofilm forming ability of these strains was tested using a crystal violet assay and all were found to be strong biofilm formers. Growth of Lc. lactis subsp. lactis using mixed-biofilm conditions with L. monocytogenes on stainless steel resulted in a 4-log reduction of L. monocytogenes cell numbers. Additional sampling of mushroom producers showed that these anti-listerial Lc. lactis strains are commonly present in the mushroom production environment. Lc. lactis has a generally regarded as safe (GRAS) status and therefore has potential for use as an environmentally benign solution to control L. monocytogenes in order to prevent product contamination and to enhance consumer confidence in the mushroom industry

Interleukin-2 druggability is modulated by global conformational transitions controlled by a helical capping switch.

Interleukin-2 (IL-2) is a small α-helical cytokine that regulates immune cell homeostasis through its recruitment to a high-affinity heterotrimeric receptor complex (IL-2Rα/IL-2Rβ/γc). IL-2 has been shown to have therapeutic efficacy for immune diseases by preferentially expanding distinct T cell compartments, and several regulatory T cell (Treg)-biasing anti-IL-2 antibodies have been developed for combination therapies. The conformational plasticity of IL-2 plays an important role in its biological actions by modulating the strength of receptor and drug interactions. Through an NMR analysis of milliseconds-timescale dynamics of free mouse IL-2 (mIL-2), we identify a global transition to a sparse conformation which is regulated by an α-helical capping "switch" at the loop between the A and B helices (AB loop). Binding to either an anti-mouse IL-2 monoclonal antibody (mAb) or a small molecule inhibitor near the loop induces a measurable response at the core of the structure, while locking the switch to a single conformation through a designed point mutation leads to a global quenching of core dynamics accompanied by a pronounced effect in mAb binding. By elucidating key details of the long-range allosteric communication between the receptor binding surfaces and the core of the IL-2 structure, our results offer a direct blueprint for designing precision therapeutics targeting a continuum of conformational states

Effects of an eccentric inner Jupiter on the dynamical evolution of icy body reservoirs in a planetary scattering scenario

Aims. We analyze the dynamics of small body reservoirs under the effects of an eccentric inner giant planet resulting from a planetary scattering event around a 0.5 M⊙ star. Methods. First, we used a semi-analytical model to define the properties of the protoplanetary disk that lead to the formation of three Jupiter-mass planets. Then, we carried out N-body simulations assuming that the planets are close to their stability limit together with an outer planetesimal disk. In particular, the present work focused on the analysis of N-body simulations in which a single Jupiter-mass planet survives after the dynamical instability event. Results. Our simulations produce outer small body reservoirs with particles on prograde and retrograde orbits, and other ones whose orbital plane flips from prograde to retrograde and back again along their evolution (“Type-F particles”). We find strong correlations between the inclination i and the ascending node longitude Ω of Type-F particles. First, Ω librates around 90° or/and 270°. This property represents a necessary and sufficient condition for the flipping of an orbit. Moreover, the libration periods of i and Ω are equal and they are out to phase by a quarter period. We also remark that the larger the libration amplitude of i, the larger the libration amplitude of Ω. We analyze the orbital parameters of Type-F particles immediately after the instability event (post IE orbital parameters), when a single Jupiter-mass planet survives in the system. Our results suggest that the orbit of a particle can flip for any value of its post IE eccentricity, although we find only two Type-F particles with post IE inclinations i ≲ 17°. Finally, our study indicates that the minimum value of the inclination of the Type-F particles in a given system decreases with an increase in the eccentricity of the giant planet.Fil: Zanardi, Macarena. Universidad Nacional de La Plata. Facultad de Ciencias Astronómicas y Geofísicas; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Astrofísica La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Astronómicas y Geofísicas. Instituto de Astrofísica La Plata; ArgentinaFil: de Elia, Gonzalo Carlos. Universidad Nacional de La Plata. Facultad de Ciencias Astronómicas y Geofísicas; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Astrofísica La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Astronómicas y Geofísicas. Instituto de Astrofísica La Plata; ArgentinaFil: Di Sisto, Romina Paula. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Astrofísica La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Astronómicas y Geofísicas. Instituto de Astrofísica La Plata; Argentina. Universidad Nacional de La Plata. Facultad de Ciencias Astronómicas y Geofísicas; ArgentinaFil: Naoz, S.. University of California at Los Angeles; Estados UnidosFil: Li, G.. Harvard-Smithsonian Center for Astrophysics; Estados UnidosFil: Guilera, O. M.. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Astrofísica La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Astronómicas y Geofísicas. Instituto de Astrofísica La Plata; Argentina. Universidad Nacional de La Plata. Facultad de Ciencias Astronómicas y Geofísicas; ArgentinaFil: Brunini, A.. Universidad Nacional de la Patagonia Austral; Argentin

HST Fine Guidance Sensor Astrometric Parallaxes for Three Dwarf Novae: SS Aurigae, SS Cygni, and U Geminorum

We report astrometric parallaxes for three well known dwarf novae obtained using the Fine Guidance Sensors on the Hubble Space Telescope. We found a parallax for SS Aurigae of Pi = 5.00 +/- 0.64 mas, for SS Cygni we found Pi = 6.02 +/- 0.46 mas, and for U Geminorum we obtained Pi = 10.37 +/- 0.50 mas. These represent the first true trigonometric parallaxes of any dwarf novae. We briefly compare these results with previous distance estimates. This program demonstrates that with a very modest amount of HST observing time, the Fine Guidance Sensors can deliver parallaxes of unrivaled precision.Comment: 15 pages, 2 Table