SUMMARY We present a Cytoscape plugin for the inference and visualization of networks from high-resolution mass spectrometry metabolomic data. The software also provides access to basic topological analysis. This open source, multi-platform software has been successfully used to interpret metabolomic experiments and will enable others using filtered, high mass accuracy mass spectrometric data s...

I present a fully abinitio scheme to model transient spectroscopy signals in presence of strongly bound excitons. Using LiF as prototype material, show that the is able capture exciton signature both time-resolved ARPES and absorption experiments. The approach completely general can become reference for modelling pump probe experiment wide range materials.

The paper describes the formalization and implementation of an efficient constraint programming framework operating on 3D crystal lattices. The framework is motivated and applied to address the problem of solving the abinitio protein structure prediction problem—i.e., predicting the 3D structure of a protein from its amino acid sequence. Experimental results demonstrate that our novel approach ...

Direct phonon excitation in a neutron time-of-flight single-crystal Laue diffraction experiment has been observed in a single crystal of NaCl. At room temperature both phonon emission and excitation leave characteristic features in the diffuse scattering and these are well reproduced using abinitio phonons from density functional theory (DFT). A measurement at 20 K illustrates the effect of the...

The relative stability of the normal and tautomeric forms of adenine and thymine has been formerly analysed with semi-empirical and abinitio methods [1—2]. In the same way we have now calculated the charge distribution of several excited states in order to determine the intramolecular charge transfer involved in the tautomerization process. Moreover, we have obtained the direction of the polari...