Effects of boundary conditions on irreversible dynamics

We present a simple one-dimensional Ising-type spin system on which we define a completely asymmetric Markovian single spin-flip dynamics. We study the system at a very low, yet non-zero, temperature and we show that for empty boundary conditions the Gibbs measure is stationary for such dynamics, while introducing in a single site a $+$ condition the stationary measure changes drastically, with macroscopical effects. We achieve this result defining an absolutely convergent series expansion of the stationary measure around the zero temperature system. Interesting combinatorial identities are involved in the proofs

Trans-nasal endoscopic and intra-oral combined approach for odontogenic cysts

Maxillary cysts are a common finding in maxillofacial surgery, dentistry and otolaryngology. Treatment is surgical; a traditional approach includes Caldwell-Luc and other intra-oral approaches. In this article, we analyse the outcomes of 9 patients operated on using a combined intra-oral and trans-nasal approach to the aforementioned disease. Although the number of patients is small, the good results of this study suggest that the combined approach might be a reliable treatment option

Analyticity of the SRB measure of a lattice of coupled Anosov diffeomorphisms of the torus

We consider the "thermodynamic limit"of a d-dimensional lattice of hyperbolic dynamical systems on the 2-torus, interacting via weak and nearest neighbor coupling. We prove that the SRB measure is analytic in the strength of the coupling. The proof is based on symbolic dynamics techniques that allow us to map the SRB measure into a Gibbs measure for a spin system on a (d+1)-dimensional lattice. This Gibbs measure can be studied by an extension (decimation) of the usual "cluster expansion" techniques.Comment: 28 pages, 2 figure

SAMPL9 blind predictions for toluene/water partition coefficients using nonequilibrium alchemical approaches

We present our blind prediction of the toluene-water partition coefficients in the context of the SAMPL9 challenge. For the calculation of the solvation free energies in water, toluene, and 1-octanol, we used an efficient MD-based nonequilibrium alchemical technique relying on the GAFF2 non-polarizable force field. The method is based on the fast-growth of an initially decoupled solute. Canonical sampling of the associated end-state is efficiently obtained by performing a Hamiltonian replica exchange simulation of the gas-phase solute molecule alone, combined with equilibrium configurations of the solvent. Before submitting the prediction, a pre-assessment of the method and of the force field was made by comparing with the known experimental counterpart the calculated octanol-water partition coefficients using different set of atomic charges. The analysis allowed to optimize our blind prediction for the toluene-water partition coefficients, providing at the same time valid clues for improving the performance and reliability of the non-polarizable force field in free energy calculations of drug-receptor systems

Binding free energy predictions in host-guest systems using Autodock4. A retrospective analysis on SAMPL6, SAMPL7 and SAMPL8 challenges

We systematically tested the Autodock4 docking program for absolute binding free energy predictions using the host-guest systems from the recent SAMPL6, SAMPL7 and SAMPL8 challenges. We found that Autodock4 behaves surprisingly well, outperforming in many instances expensive molecular dynamics or quantum chemistry techniques, with an extremely favorable benefit-cost ratio. Some interesting features of Autodock4 predictions are revealed, yielding valuable hints on the overall reliability of docking screening campaigns in drug discovery projects

Gravitational wave background from vacuum and thermal fluctuations during axion-like inflation

We revisit the framework of axion-like inflation in view of the possibility that the coupling of the inflaton to a non-Abelian topological charge density could lead to the generation of a rapidly thermalizing heat bath. Both dispersive (mass) and absorptive (friction) effects are included. For phenomenologically viable parameters, the system remains in a weak regime of warm inflation (thermal friction $\ll$ Hubble rate). For tensor perturbations we derive an interpolating formula that incorporates both vacuum and thermal production. The latter yields a model-independent frequency shape $\sim f_0^3$ in the LISA window, whose coefficient allows to measure the maximal shear viscosity of the thermal epoch. It is a challenge, however, to find models where the coefficient is large enough to be observable.Comment: 32 pages. v2: clarifications adde