91 research outputs found
Calculation of electron density of periodic systems using non-orthogonal localised orbitals
Methods for calculating an electron density of a periodic crystal constructed
using non-orthogonal localised orbitals are discussed. We demonstrate that an
existing method based on the matrix expansion of the inverse of the overlap
matrix into a power series can only be used when the orbitals are highly
localised (e.g. ionic systems). In other cases including covalent crystals or
those with an intermediate type of chemical bonding this method may be either
numerically inefficient or fail altogether. Instead, we suggest an exact and
numerically efficient method which can be used for orbitals of practically
arbitrary localisation. Theory is illustrated by numerical calculations on a
model system.Comment: 12 pages, 4 figure
Ionic structure and photoabsorption in medium sized sodium clusters
We present ground-state configurations and photoabsorption spectra of Na-7+,
Na-27+ and Na-41+. Both the ionic structure and the photoabsorption spectra of
medium-size sodium clusters beyond Na-20 have been calculated self-consistently
with a nonspherical treatment of the valence electrons in density functional
theory. We use a local pseudopotential that has been adjusted to experimental
bulk properties and the atomic 3s level of sodium. Our studies have shown that
both the ionic structure of the ground state and the positions of the plasmon
resonances depend sensitively on the pseudopotential used in the calculation,
which stresses the importance of its consistent use in both steps.Comment: 4 pages, 3 figures. Accepted for publication in PRB, tentatively July
15th, 1998 some typos corrected, brought to nicer forma
Ionic and electronic structure of sodium clusters up to N=59
We determined the ionic and electronic structure of sodium clusters with even
electron numbers and 2 to 59 atoms in axially averaged and three-dimensional
density functional calculations. A local, phenomenological pseudopotential that
reproduces important bulk and atomic properties and facilitates structure
calculations has been developed. Photoabsorption spectra have been calculated
for , , and to
. The consistent inclusion of ionic structure considerably
improves agreement with experiment. An icosahedral growth pattern is observed
for to . This finding is supported by
photoabsorption data.Comment: To appear in Phys. Rev. B 62. Version with figures in better quality
can be requested from the author
Finding needles in haystacks: linking scientific names, reference specimens and molecular data for Fungi
DNA phylogenetic comparisons have shown that morphology-based species recognition often underestimates fungal diversity. Therefore, the need for accurate DNA sequence data, tied to both correct taxonomic names and clearly annotated specimen data, has never been greater. Furthermore, the growing number of molecular ecology and microbiome projects using high-throughput sequencing require fast and effective methods for en masse species assignments. In this article, we focus on selecting and re-annotating a set of marker reference sequences that represent each currently accepted order of Fungi. The particular focus is on sequences from the internal transcribed spacer region in the nuclear ribosomal cistron, derived from type specimens and/or ex-type cultures. Re-annotated and verified sequences were deposited in a curated public database at the National Center for Biotechnology Information (NCBI), namely the RefSeq Targeted Loci (RTL) database, and will be visible during routine sequence similarity searches with NR_prefixed accession numbers. A set of standards and protocols is proposed to improve the data quality of new sequences, and we suggest how type and other reference sequences can be used to improve identification of Fungi
Taxonomic Reliability of DNA Sequences in Public Sequence Databases: A Fungal Perspective
BACKGROUND: DNA sequences are increasingly seen as one of the primary information sources for species identification in many organism groups. Such approaches, popularly known as barcoding, are underpinned by the assumption that the reference databases used for comparison are sufficiently complete and feature correctly and informatively annotated entries. METHODOLOGY/PRINCIPAL FINDINGS: The present study uses a large set of fungal DNA sequences from the inclusive International Nucleotide Sequence Database to show that the taxon sampling of fungi is far from complete, that about 20% of the entries may be incorrectly identified to species level, and that the majority of entries lack descriptive and up-to-date annotations. CONCLUSIONS: The problems with taxonomic reliability and insufficient annotations in public DNA repositories form a tangible obstacle to sequence-based species identification, and it is manifest that the greatest challenges to biological barcoding will be of taxonomical, rather than technical, nature
High-level classification of the Fungi and a tool for evolutionary ecological analyses
High-throughput sequencing studies generate vast amounts of taxonomic data. Evolutionary ecological hypotheses of the recovered taxa and Species Hypotheses are difficult to test due to problems with alignments and the lack of a phylogenetic backbone. We propose an updated phylum-and class-level fungal classification accounting for monophyly and divergence time so that the main taxonomic ranks are more informative. Based on phylogenies and divergence time estimates, we adopt phylum rank to Aphelidiomycota, Basidiobolomycota, Calcarisporiellomycota, Glomeromycota, Entomophthoromycota, Entorrhizomycota, Kickxellomycota, Monoblepharomycota, Mortierellomycota and Olpidiomycota. We accept nine subkingdoms to accommodate these 18 phyla. We consider the kingdom Nucleariae (phyla Nuclearida and Fonticulida) as a sister group to the Fungi. We also introduce a perl script and a newick-formatted classification backbone for assigning Species Hypotheses into a hierarchical taxonomic framework, using this or any other classification system. We provide an example of testing evolutionary ecological hypotheses based on a global soil fungal data set.Peer reviewe
Finding needles in haystacks: Linking scientific names, reference specimens and molecular data for Fungi
DNA phylogenetic comparisons have shown that morphology-based species recognition
often underestimates fungal diversity. Therefore, the need for accurate DNA sequence
data, tied to both correct taxonomic names and clearly annotated specimen data, has
never been greater. Furthermore, the growing number of molecular ecology and microbiome
projects using high-throughput sequencing require fast and effective methods for
en masse species assignments. In this article, we focus on selecting and re-annotating a
set of marker reference sequences that represent each currently accepted order of Fungi.
The particular focus is on sequences from the internal transcribed spacer region in the
nuclear ribosomal cistron, derived from type specimens and/or ex-type cultures. Reannotated
and verified sequences were deposited in a curated public database at the
National Center for Biotechnology Information (NCBI), namely the RefSeq Targeted Loci
(RTL) database, and will be visible during routine sequence similarity searches with
NR_prefixed accession numbers. A set of standards and protocols is proposed to improve
the data quality of new sequences, and we suggest how type and other reference
sequences can be used to improve identification of Fungi.B.R. and C.L.S. acknowledge support from the Intramural Research
Program of the National Institutes of Health, National Library of
MedicinePeer Reviewe
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