Clustering transitions in vibro-fluidized magnetized granular materials

We study the effects of long range interactions on the phases observed in cohesive granular materials. At high vibration amplitudes, a gas of magnetized particles is observed with velocity distributions similar to non-magnetized particles. Below a transition temperature compact clusters are observed to form and coexist with single particles. The cluster growth rate is consistent with a classical nucleation process. However, the temperature of the particles in the clusters is significantly lower than the surrounding gas, indicating a breakdown of equipartition. If the system is quenched to low temperatures, a meta-stable network of connected chains self-assemble due to the anisotropic nature of magnetic interactions between particles.Comment: 4 pages, 5 figure

Quadrupole collectivity in neutron-rich Cd isotopes

4 pags., 2 figs. -- INPC 2013 – International Nuclear Physics ConferenceThe investigation of the excitation energies of the 21+ –states in the neutron-rich Cd isotopes shows an irregular behaviour when approaching the neutron shell-closure at N = 82. The energy of the 21+–state in 128Cd is lower than the one in 126Cd. The transition strength B(E2, 0gs+ → 21+) in the even isotopes 122−128Cd was measured in Coulomb excitation experiments with the high-purity germanium detector array MINIBALL at REXISOLDE (CERN). The values for 122,124Cd coincide with beyond-mean-field calculations with a resultant prolate deformation, whereas 126,128Cd are better described by shell-model calculations.This project is supported by BMBF (No. 06 DA 9036I, No. 05 P12 RDCIA, No. 05 P12 RDCIB and No. 05 P12 PKFNE), HIC for FAIR, EU through EURONS (No. 506065) and ENSAR (No. 262010) and the MINIBALL and REX-ISOLDE collaborations

In Silico Veritas: The Pitfalls and Challenges of Predicting

Recently the first community-wide assessments of the prediction of the structures of complexes between proteins and small molecule ligands have been reported in the so-called GPCR Dock 2008 and 2010 assessments. In the current review we discuss the different steps along the protein-ligand modeling workflow by critically analyzing the modeling strategies we used to predict the structures of protein-ligand complexes we submitted to the recent GPCR Dock 2010 challenge. These representative test cases, focusing on the pharmaceutically relevant G Protein-Coupled Receptors, are used to demonstrate the strengths and challenges of the different modeling methods. Our analysis indicates that the proper performance of the sequence alignment, introduction of structural adjustments guided by experimental data, and the usage of experimental data to identify protein-ligand interactions are critical steps in the protein-ligand modeling protocol. © 2011 by the authors; licensee MDPI, Basel, Switzerland

Quadrupole collectivity in neutron-rich Cd isotopes

The investigation of the excitation energies of the 2(1)(+)-states in the neutron-rich Cd isotopes shows an irregular behaviour when approaching the neutron shell-closure at N = 82. The energy of the 2(1)(+)-state in Cd-128 is lower than the one in Cd-126. The transition strength B(E2, 0(gs)(+) -> 2(1)(+)) in the even isotopes Cd122-128 was measured in Coulomb excitation experiments with the high-purity germanium detector array MINIBALL at REX-ISOLDE (CERN). The values for Cd-122,Cd-124 coincide with beyond-mean-field calculations with a resultant prolate deformation, whereas Cd-126,Cd-128 are better described by shell-model calculations

From chemical documentation to chemoinformatics: fifty years of chemical information science

This paper summarises the historical development of the discipline that is now called ‘chemoinformatics’. It shows how this has evolved, principally as a result of technological developments in chemistry and biology during the past decade, from long-established techniques for the modelling and searching of chemical molecules. A total of 30 papers, the earliest dating back to 1957, are briefly summarised to highlight some of the key publications and to show the development of the discipline