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Computational approaches to shed light on molecular mechanisms in biological processes

Computational approaches based on Molecular Dynamics simulations, Quantum Mechanical methods and 3D Quantitative Structure-Activity Relationships were employed by computational chemistry groups at the University of Milano-Bicocca to study biological processes at the molecular level. The paper reports the methodologies adopted and the results obtained on Aryl hydrocarbon Receptor and homologous PAS proteins mechanisms, the properties of prion protein peptides, the reaction pathway of hydrogenase and peroxidase enzymes and the defibrillogenic activity of tetracyclines. © Springer-Verlag 2007

A vigorous activity cycle mimicking a planetary system in HD200466

Stellar activity can be a source of radial velocity (RV) noise and can reproduce periodic RV variations similar to those produced by an exoplanet. We present the vigorous activity cycle in the primary of the visual binary HD200466, a system made of two almost identical solar-type stars with an apparent separation of 4.6 arcsec at a distance of 44+/-2 pc. High precision RV over more than a decade, adaptive optics (AO) images, and abundances have been obtained for both components. A linear trend in the RV is found for the secondary. We assumed that it is due to the binary orbit and once coupled with the astrometric data, it strongly constrains the orbital solution of the binary at high eccentricities (e~0.85) and quite small periastron of ~21 AU. If this orbital motion is subtracted from the primary radial velocity curve, a highly significant (false alarm probability <0.1%) period of about 1300 d is obtained, suggesting in a first analysis the presence of a giant planet, but it turned out to be due to the stellar activity cycle. Since our spectra do not include the Ca~II resonance lines, we measured a chromospheric activity indicator based on the Halpha line to study the correlation between activity cycles and long-term activity variations. While the bisector analysis of the line profile does not show a clear indication of activity, the correlation between the Halpha line indicator and the RV measurements identify the presence of a strong activity cycle.Comment: Accepted on Astronomy and Astrophysics Main Journal 2014, 16 pages, 18 figure

Calix[4]arene-Based Sensitizers for Host-Guest Supramolecular Dyads for Solar Energy Conversion in Photoelectrochemical Cells

The photogeneration of electricity and solar fuels by solar irradiation in photoelectrochemical cells is one of the sectors with the highest growth potential in the decarbonised society. However, the use of different components, in particular photosensitizers and catalysts, can present problems of charge transfer efficiency at the interface, leading to lower final efficiencies. In this work we present novel integrated photosensitizer-catalyst dyads based on robust and, at the same time, flexible host-guest non-covalent interactions through the use of calix[4]arene cavities. Current photogeneration in photoelectrochemical cells showed twice greater efficiency in the integrated calixarene-based host-guest dyads compared to the traditional architecture based on the separate photosensitizer-catalyst pair. Molecular dynamics studies have shown that the enhanced performance originates from an optimization of the distances between the centres of the photosensitizer, catalyst and semiconductor involved in the charge transfer processes, thus allowing a higher final efficiency of the charge photogeneration process

The GAPS Programme with HARPS-N@TNG XIV. Investigating giant planet migration history via improved eccentricity and mass determination for 231 transiting planets

We carried out a Bayesian homogeneous determination of the orbital parameters of 231 transiting giant planets (TGPs) that are alone or have distant companions; we employed DE-MCMC methods to analyse radial-velocity (RV) data from the literature and 782 new high-accuracy RVs obtained with the HARPS-N spectrograph for 45 systems over 3 years. Our work yields the largest sample of systems with a transiting giant exoplanet and coherently determined orbital, planetary, and stellar parameters. We found that the orbital parameters of TGPs in non-compact planetary systems are clearly shaped by tides raised by their host stars. Indeed, the most eccentric planets have relatively large orbital separations and/or high mass ratios, as expected from the equilibrium tide theory. This feature would be the outcome of high-eccentricity migration (HEM). The distribution of $\alpha=a/a_R$, where $a$ and $a_R$ are the semi-major axis and the Roche limit, for well-determined circular orbits peaks at 2.5; this also agrees with expectations from the HEM. The few planets of our sample with circular orbits and $\alpha >5$ values may have migrated through disc-planet interactions instead of HEM. By comparing circularisation times with stellar ages, we found that hot Jupiters with $a < 0.05$ au have modified tidal quality factors $10^{5} 10^{6}-10^{7}$ are required to explain the presence of eccentric planets at the same orbital distance. As a by-product of our analysis, we detected a non-zero eccentricity for HAT-P-29; we determined that five planets that were previously regarded to have hints of non-zero eccentricity have circular orbits or undetermined eccentricities; we unveiled curvatures caused by distant companions in the RV time series of HAT-P-2, HAT-P-22, and HAT-P-29; and we revised the planetary parameters of CoRoT-1b.Comment: 44 pages (16 pages of main text and figures), 11 figures, 5 longtables, published in Astronomy and Astrophysics, Volume 602, A107 (2017). Tables with new HARPS-N and TRES radial-velocity data (Tables 1 and 2), stellar parameters (Table 7), orbital parameters and RV jitter (Table 8), and planet physical parameters (Table 9) are available as ancillary files (sidebar on the right

The GAPS programme with HARPS-N@TNG IV: A planetary system around XO-2S

We performed an intensive radial velocity monitoring of XO-2S, the wide companion of the transiting planet-host XO-2N, using HARPS-N at TNG in the framework of the GAPS programme. The radial velocity measurements indicate the presence of a new planetary system formed by a planet that is slightly more massive than Jupiter at 0.48 au and a Saturn-mass planet at 0.13 au. Both planetary orbits are moderately eccentric and were found to be dynamically stable. There are also indications of a long-term trend in the radial velocities. This is the first confirmed case of a wide binary whose components both host planets, one of which is transiting, which makes the XO-2 system a unique laboratory for understanding the diversity of planetary systems.Comment: 7 pages, 3 figures, accepted on A&A Lette

The GAPS Programme with HARPS-N@TNG IX. The multi-planet system KELT-6: detection of the planet KELT-6 c and measurement of the Rossiter-McLaughlin effect for KELT-6 b

Aims. For more than 1.5 years we monitored spectroscopically the star KELT-6 (BD+312447), known to host the transiting hot Saturn KELT-6b, because a previously observed long-term trend in radial velocity time series suggested the existence of an outer companion. Methods. We collected a total of 93 new spectra with the HARPS-N and TRES spectrographs. A spectroscopic transit of KELT-6b was observed with HARPS-N, and simultaneous photometry was obtained with the IAC-80 telescope. Results. We proved the existence of an outer planet with a mininum mass M$_{\rm p}$sini=3.71$\pm$0.21 M$_{\rm Jup}$ and a moderately eccentric orbit ($e=0.21_{-0.036}^{+0.039}$) of period P$\sim$3.5 years. We improved the orbital solution of KELT-6b and obtained the first measurement of the Rossiter-McLaughlin effect, showing that the planet has a likely circular, prograde, and slightly misaligned orbit, with a projected spin-orbit angle $\lambda$=$-$36$\pm$11 degrees. We improved the KELT-6b transit ephemeris from photometry, and we provided new measurements of the stellar parameters. KELT-6 appears as an interesting case to study the formation and evolution of multi-planet systems.Comment: Letter, 4 figures, accepted for publication in A&A. Some language editing and numbering of the paper series changed (from X to IX

The prognostic value of the myeloid-mediated immunosuppression marker Arginase-1 in classic Hodgkin Lymphoma

Neutrophilia is hallmark of classic Hodgkin Lymphoma (cHL), but its precise characterization remains elusive. We aimed at investigating the immunosuppressive role of high-density neutrophils in HL

Asteroseismology of Procyon A with SARG at TNG

We present high precision radial velocity measurements on the F5 IV star alpha CMi obtained by the SARG spectrograph at TNG (Telescopio Nazionale Galileo) exploiting the iodine cell technique. The time series of about 950 spectra of Procyon A taken during 6 observation nights are affected by an individual error of 1.3 m/s. Thanks to the iodine cell technique, the spectrograph contribution to the Doppler shift measurement error is quite negligible and our error is dominated by the photon statistics Brown et al 1994. An excess of power between 0.5 and 1.5 mHz, detected also by Martic et al. 2004 has been found. We determined a large separation frequency Delta nu0 = 56\pm 2 microHz, consistent with both theoretical estimates Chaboyer et al. 1999 and previous observations Martic et al. 2004.Comment: 4 pages, 5 figures, accepted to be published in A&A Letter