17 research outputs found
Multi-Overlap Simulations for Transitions between Reference Configurations
We introduce a new procedure to construct weight factors, which flatten the
probability density of the overlap with respect to some pre-defined reference
configuration. This allows one to overcome free energy barriers in the overlap
variable. Subsequently, we generalize the approach to deal with the overlaps
with respect to two reference configurations so that transitions between them
are induced. We illustrate our approach by simulations of the brainpeptide
Met-enkephalin with the ECEPP/2 energy function using the global-energy-minimum
and the second lowest-energy states as reference configurations. The free
energy is obtained as functions of the dihedral and the root-mean-square
distances from these two configurations. The latter allows one to identify the
transition state and to estimate its associated free energy barrier.Comment: 12 pages, (RevTeX), 14 figures, Phys. Rev. E, submitte
The CHEMDNER corpus of chemicals and drugs and its annotation principles
The automatic extraction of chemical information from text requires the recognition of chemical entity mentions as one
of its key steps. When developing supervised named entity recognition (NER) systems, the availability of a large,
manually annotated text corpus is desirable. Furthermore, large corpora permit the robust evaluation and comparison
of different approaches that detect chemicals in documents. We present the CHEMDNER corpus, a collection of 10,000
PubMed abstracts that contain a total of 84,355 chemical entity mentions labeled manually by expert chemistry
literature curators, following annotation guidelines specifically defined for this task. The abstracts of the CHEMDNER
corpus were selected to be representative for all major chemical disciplines. Each of the chemical entity mentions was
manually labeled according to its structure-associated chemical entity mention (SACEM) class: abbreviation, family,
formula, identifier, multiple, systematic and trivial. The difficulty and consistency of tagging chemicals in text was
measured using an agreement study between annotators, obtaining a percentage agreement of 91. For a subset of the
CHEMDNER corpus (the test set of 3,000 abstracts) we provide not only the Gold Standard manual annotations, but also
mentions automatically detected by the 26 teams that participated in the BioCreative IV CHEMDNER chemical mention
recognition task. In addition, we release the CHEMDNER silver standard corpus of automatically extracted mentions
from 17,000 randomly selected PubMed abstracts. A version of the CHEMDNER corpus in the BioC format has been
generated as well. We propose a standard for required minimum information about entity annotations for the
construction of domain specific corpora on chemical and drug entities. The CHEMDNER corpus and annotation
guidelines are available at: http://www.biocreative.org/resources/biocreative-iv/chemdner-corpus
Development of Multifunctional Object-Oriented Program Library for Molecular Simulation and Structure Analysis.
Comparative modeling of the phosphatase and kinase domains of protein tyrosine phosphatase and insulin receptor kinase from Drosophila melanogaster
Heterogeneously doped nanocrystalline ceria films by grain boundary diffusion: Impact on transport properties
Stu1p Is Physically Associated with β-Tubulin and Is Required for Structural Integrity of the Mitotic Spindle
Formation of the bipolar mitotic spindle relies on a balance of forces acting on the spindle poles. The primary outward force is generated by the kinesin-related proteins of the BimC family that cross-link antiparallel interpolar microtubules and slide them past each other. Here, we provide evidence that Stu1p is also required for the production of this outward force in the yeast Saccharomyces cerevisiae. In the temperature-sensitive stu1–5 mutant, spindle pole separation is inhibited, and preanaphase spindles collapse, with their previously separated poles being drawn together. The temperature sensitivity of stu1–5 can be suppressed by doubling the dosage of Cin8p, a yeast BimC kinesin–related protein. Stu1p was observed to be a component of the mitotic spindle localizing to the midregion of anaphase spindles. It also binds to microtubules in vitro, and we have examined the nature of this interaction. We show that Stu1p interacts specifically with β-tubulin and identify the domains required for this interaction on both Stu1p and β-tubulin. Taken together, these findings suggest that Stu1p binds to interpolar microtubules of the mitotic spindle and plays an essential role in their ability to provide an outward force on the spindle poles