Gastro-intestinal parasites of pigs in Sardinia: a copromicroscopical investigation

This paper illustrates a copromicroscopical investigation carried out in Sardinia to update epidemiological data on diffusion of gastro-intestinal parasites in swine. Results obtained lead to suggest the employment of copromicroscopic exam to monitorate parasites diffusion in swine breedings in order to set up correct prophylactic and therapeutically intervents

Holo-like and Druggable Protein Conformations from Enhanced Sampling of Binding Pocket Volume and Shape

Understanding molecular recognition of small molecules by proteins in atomistic detail is key for drug design. Molecular docking is a widely used computational method to mimic ligand-protein association in silico. However, predicting conformational changes occurring in proteins upon ligand binding is still a major challenge. Ensemble docking approaches address this issue by considering a set of different conformations of the protein obtained either experimentally or from computer simulations, e.g., molecular dynamics. However, holo structures prone to host (the correct) ligands are generally poorly sampled by standard molecular dynamics simulations of the apo protein. In order to address this limitation, we introduce a computational approach based on metadynamics simulations called ensemble docking with enhanced sampling of pocket shape (EDES) that allows holo-like conformations of proteins to be generated by exploiting only their apo structures. This is achieved by defining a set of collective variables that effectively sample different shapes of the binding site, ultimately mimicking the steric effect due to the ligand. We assessed the method on three challenging proteins undergoing different extents of conformational changes upon ligand binding. In all cases our protocol generates a significant fraction of structures featuring a low RMSD from the experimental holo geometry. Moreover, ensemble docking calculations using those conformations yielded in all cases native-like poses among the top-ranked ones

Holo-like and Druggable Protein Conformations from Enhanced Sampling of Binding Pocket Volume and Shape

Understanding molecular recognition of small molecules by proteins in atomistic detail is key for drug design. Molecular docking is a widely used computational method to mimic ligand–protein association in silico. However, predicting conformational changes occurring in proteins upon ligand binding is still a major challenge. Ensemble docking approaches address this issue by considering a set of different conformations of the protein obtained either experimentally or from computer simulations, e.g., molecular dynamics. However, holo structures prone to host (the correct) ligands are generally poorly sampled by standard molecular dynamics simulations of the apo protein. In order to address this limitation, we introduce a computational approach based on metadynamics simulations called ensemble docking with enhanced sampling of pocket shape (EDES) that allows holo-like conformations of proteins to be generated by exploiting only their apo structures. This is achieved by defining a set of collective variables ..

An Epidemiological and biomolecular survey of cystic echinococcosis in cattle in Sardinia

Although Cystic Echinococcosis (CE) is still a health, economic and social problem of great importance in Sardinia today, not all aspects of it have been studied, and in particular its epidemiology in cattle. This note updates the epidemiological data on Bovine CE in Sardinia, and with the help of advances made in biomolecular taxonomy identifies the strains of Echinococcus granulosus in cattle

Evaluation of the efficacy of anthelminthic treatments against sheep gastro-intestinal nematodes in Sardinia

Despite the rising of new methodologies for the controi of endoparasites in animais of zootechnic value, such as phytotherapy, homeopathy, and genetie selection for screening of resistant individuais (Gruner L, 2002, Acta SIPAOC, 15: 80-89; Carta A, Scala A, 2004, Parassitologia, 46: 251-255) and hypothetic vaccinations against NGI (Vercruysse J, 2004, Parassitologia, 46: 261), anthelminthie treatments stilI remains the most applied measure in the field

national survey of anatomical pathology centres in italy the questionnaire

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ALICE: Physics Performance Report, Volume I

ALICE is a general-purpose heavy-ion experiment designed to study the physics of strongly interacting matter and the quark-gluon plasma in nucleus-nucleus collisions at the LHC. It currently includes more than 900 physicists and senior engineers, from both nuclear and high-energy physics, from about 80 institutions in 28 countries. The experiment was approved in February 1997. The detailed design of the different detector systems has been laid down in a number of Technical Design Reports issued between mid-1998 and the end of 2001 and construction has started for most detectors. Since the last comprehensive information on detector and physics performance was published in the ALICE Technical Proposal in 1996, the detector as well as simulation, reconstruction and analysis software have undergone significant development. The Physics Performance Report (PPR) will give an updated and comprehensive summary of the current status and performance of the various ALICE subsystems, including updates to the Technical Design Reports, where appropriate, as well as a description of systems which have not been published in a Technical Design Report. The PPR will be published in two volumes. The current Volume I contains: 1. a short theoretical overview and an extensive reference list concerning the physics topics of interest to ALICE, 2. relevant experimental conditions at the LHC, 3. a short summary and update of the subsystem designs, and 4. a description of the offline framework and Monte Carlo generators. Volume II, which will be published separately, will contain detailed simulations of combined detector performance, event reconstruction, and analysis of a representative sample of relevant physics observables from global event characteristics to hard processes