11 research outputs found
Pseudopotential study of binding properties of solids within generalized gradient approximations: The role of core-valence exchange-correlation
In ab initio pseudopotential calculations within density-functional theory
the nonlinear exchange-correlation interaction between valence and core
electrons is often treated linearly through the pseudopotential. We discuss the
accuracy and limitations of this approximation regarding a comparison of the
local density approximation (LDA) and generalized gradient approximations
(GGA), which we find to describe core-valence exchange-correlation markedly
different. (1) Evaluating the binding properties of a number of typical solids
we demonstrate that the pseudopotential approach and namely the linearization
of core-valence exchange-correlation are both accurate and limited in the same
way in GGA as in LDA. (2) Examining the practice to carry out GGA calculations
using pseudopotentials derived within LDA we show that the ensuing results
differ significantly from those obtained using pseudopotentials derived within
GGA. As principal source of these differences we identify the distinct behavior
of core-valence exchange-correlation in LDA and GGA which, accordingly,
contributes substantially to the GGA induced changes of calculated binding
properties.Comment: 13 pages, 6 figures, submitted to Phys. Rev. B, other related
publications can be found at http://www.rz-berlin.mpg.de/th/paper.htm
Kurse fuer auffaellige Kraftfahrer Zwischenbericht 1980
TIB: RN 7380 (7) / FIZ - Fachinformationszzentrum Karlsruhe / TIB - Technische InformationsbibliothekSIGLEDEGerman
Deciphering the cryptic genome: Genome-wide analyses of the rice pathogen <em>Fusarium fujikuroi</em> reveal complex regulation of secondary metabolism and novel metabolites.
The fungus Fusarium fujikuroi causes “bakanae” disease of rice due to its ability to produce gibberellins (GAs), but it is also known for producing harmful mycotoxins. However, the genetic capacity for the whole arsenal of natural compounds and their role in the fungus' interaction with rice remained unknown. Here, we present a high-quality genome sequence of F. fujikuroi that was assembled into 12 scaffolds corresponding to the 12 chromosomes described for the fungus. We used the genome sequence along with ChIP-seq, transcriptome, proteome, and HPLC-FTMS-based metabolome analyses to identify the potential secondary metabolite biosynthetic gene clusters and to examine their regulation in response to nitrogen availability and plant signals. The results indicate that expression of most but not all gene clusters correlate with proteome and ChIP-seq data. Comparison of the F. fujikuroi genome to those of six other fusaria revealed that only a small number of gene clusters are conserved among these species, thus providing new insights into the divergence of secondary metabolism in the genus Fusarium. Noteworthy, GA biosynthetic genes are present in some related species, but GA biosynthesis is limited to F. fujikuroi, suggesting that this provides a selective advantage during infection of the preferred host plant rice. Among the genome sequences analyzed, one cluster that includes a polyketide synthase gene (PKS19) and another that includes a non-ribosomal peptide synthetase gene (NRPS31) are unique to F. fujikuroi. The metabolites derived from these clusters were identified by HPLC-FTMS-based analyses of engineered F. fujikuroi strains overexpressing cluster genes. In planta expression studies suggest a specific role for the PKS19-derived product during rice infection. Thus, our results indicate that combined comparative genomics and genome-wide experimental analyses identified novel genes and secondary metabolites that contribute to the evolutionary success of F. fujikuroi as a rice pathogen