2 results match your criteria: "Italy and Institute for Advanced Simulation[Affiliation]"
Comprehensive large-scale assessment of intrinsic protein disorder.
Bioinformatics
January 2015
Department of Biomedical Sciences, Department of Information Engineering, University of Padua, Via Gradenigo 6, 35121 Padova, Italy and Institute for Advanced Simulation, Forschungszentrum Juelich, Wilhelm-Johnen-Str., 52425 Juelich, Germany.
Motivation: Intrinsically disordered regions are key for the function of numerous proteins. Due to the difficulties in experimental disorder characterization, many computational predictors have been developed with various disorder flavors. Their performance is generally measured on small sets mainly from experimentally solved structures, e.
View Article and Find Full Text PDFMany-body models for molecular nanomagnets.
Phys Rev Lett
April 2013
Institute for Advanced Simulation, Forschungszentrum Jülich, 52425 Jülich, Germany and JARA High-Performance Computing, RWTH Aachen University, 52062 Aachen, Germany.
We present a flexible and effective ab initio scheme to build many-body models for molecular nanomagnets, and to calculate magnetic exchange couplings and zero-field splittings. It is based on using localized Foster-Boys orbitals as a one-electron basis. We apply this scheme to three paradigmatic systems, the antiferromagnetic rings Cr8 and Cr7Ni, and the single-molecule magnet Fe4.
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