Influence de l’inactivation de la voie RASSF1A/Hippo sur le pronostic de patients atteints de cancer colique: étude d’une cohorte de 100 patients opérés au CHU de Caen à partir de 2010

CERVOXYNational audienc

Restauration écologique de l'île de Bagaud (réserve intégrale du Parc national de Port Cros) par éradications simultanées d'espèces exotiques envahissantes et conséquences sur la biodiversité insulaire

International audienc

Restauration écologique de l'île de Bagaud (réserve intégrale du Parc national de Port Cros) par éradications simultanées d'espèces exotiques envahissantes et conséquences sur la biodiversité insulaire

International audienc

Restauration écologique de l'île de Bagaud (réserve intégrale du Parc national de Port Cros) par éradications simultanées d'espèces exotiques envahissantes et conséquences sur la biodiversité insulaire

International audienc

First-principles data set of 45,892 isolated and cation-coordinated conformers of 20 proteinogenic amino acids

We present a structural data set of the 20 proteinogenic amino acids and their amino-methylated and acetylated (capped) dipeptides. Different protonation states of the backbone (uncharged and zwitterionic) were considered for the amino acids as well as varied side chain protonation states. Furthermore, we studied amino acids and dipeptides in complex with divalent cations (Ca2+, Ba2+, Sr2+, Cd2+, Pb2+, and Hg2+). The database covers the conformational hierarchies of 280 systems in a wide relative energy range of up to 4 eV (390 kJ/mol), summing up to an overall of 45,892 stationary points on the respective potential-energy surfaces. All systems were calculated on equal first-principles footing, applying density-functional theory in the generalized gradient approximation corrected for long-range van der Waals interactions. We show good agreement to available experimental data for gas-phase ion affinities. Our curated data can be utilized, for example, for a wide comparison across chemical space of the building blocks of life, for the parametrization of protein force fields, and for the calculation of reference spectra for biophysical applications.Comment: The reported data can be accessed in the NOMAD repository via the link http://dx.doi.org/10.17172/NOMAD/20150526220502 or on this website: http://aminoaciddb.rz-berlin.mpg.d