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Archiving and disseminating integrative structure models.
Limitations in the applicability, accuracy, and precision of individual structure characterization methods can sometimes be overcome via an integrative modeling approach that relies on information from all available sources, including all available experimental data and prior models. The open-source Integrative Modeling Platform (IMP) is one piece of software that implements all computational aspects of integrative modeling. To maximize the impact of integrative structures, the coordinates should be made publicly available, as is already the case for structures based on X-ray crystallography, NMR spectroscopy, and electron microscopy. Moreover, the associated experimental data and modeling protocols should also be archived, such that the original results can easily be reproduced. Finally, it is essential that the integrative structures are validated as part of their publication and deposition. A number of research groups have already developed software to implement integrative modeling and have generated a number of structures, prompting the formation of an Integrative/Hybrid Methods Task Force. Following the recommendations of this task force, the existing PDBx/mmCIF data representation used for atomic PDB structures has been extended to address the requirements for archiving integrative structural models. This IHM-dictionary adds a flexible model representation, including coarse graining, models in multiple states and/or related by time or other order, and multiple input experimental information sources. A prototype archiving system called PDB-Dev ( https://pdb-dev.wwpdb.org ) has also been created to archive integrative structural models, together with a Python library to facilitate handling of integrative models in PDBx/mmCIF format
Tackling Exascale Software Challenges in Molecular Dynamics Simulations with GROMACS
GROMACS is a widely used package for biomolecular simulation, and over the
last two decades it has evolved from small-scale efficiency to advanced
heterogeneous acceleration and multi-level parallelism targeting some of the
largest supercomputers in the world. Here, we describe some of the ways we have
been able to realize this through the use of parallelization on all levels,
combined with a constant focus on absolute performance. Release 4.6 of GROMACS
uses SIMD acceleration on a wide range of architectures, GPU offloading
acceleration, and both OpenMP and MPI parallelism within and between nodes,
respectively. The recent work on acceleration made it necessary to revisit the
fundamental algorithms of molecular simulation, including the concept of
neighborsearching, and we discuss the present and future challenges we see for
exascale simulation - in particular a very fine-grained task parallelism. We
also discuss the software management, code peer review and continuous
integration testing required for a project of this complexity.Comment: EASC 2014 conference proceedin
TinkerCell: Modular CAD Tool for Synthetic Biology
Synthetic biology brings together concepts and techniques from engineering
and biology. In this field, computer-aided design (CAD) is necessary in order
to bridge the gap between computational modeling and biological data. An
application named TinkerCell has been created in order to serve as a CAD tool
for synthetic biology. TinkerCell is a visual modeling tool that supports a
hierarchy of biological parts. Each part in this hierarchy consists of a set of
attributes that define the part, such as sequence or rate constants. Models
that are constructed using these parts can be analyzed using various C and
Python programs that are hosted by TinkerCell via an extensive C and Python
API. TinkerCell supports the notion of a module, which are networks with
interfaces. Such modules can be connected to each other, forming larger modular
networks. Because TinkerCell associates parameters and equations in a model
with their respective part, parts can be loaded from databases along with their
parameters and rate equations. The modular network design can be used to
exchange modules as well as test the concept of modularity in biological
systems. The flexible modeling framework along with the C and Python API allows
TinkerCell to serve as a host to numerous third-party algorithms. TinkerCell is
a free and open-source project under the Berkeley Software Distribution
license. Downloads, documentation, and tutorials are available at
www.tinkercell.com.Comment: 23 pages, 20 figure
Modular System for Shelves and Coasts (MOSSCO v1.0) - a flexible and multi-component framework for coupled coastal ocean ecosystem modelling
Shelf and coastal sea processes extend from the atmosphere through the water
column and into the sea bed. These processes are driven by physical, chemical,
and biological interactions at local scales, and they are influenced by
transport and cross strong spatial gradients. The linkages between domains and
many different processes are not adequately described in current model systems.
Their limited integration level in part reflects lacking modularity and
flexibility; this shortcoming hinders the exchange of data and model components
and has historically imposed supremacy of specific physical driver models. We
here present the Modular System for Shelves and Coasts (MOSSCO,
http://www.mossco.de), a novel domain and process coupling system
tailored---but not limited--- to the coupling challenges of and applications in
the coastal ocean. MOSSCO builds on the existing coupling technology Earth
System Modeling Framework and on the Framework for Aquatic Biogeochemical
Models, thereby creating a unique level of modularity in both domain and
process coupling; the new framework adds rich metadata, flexible scheduling,
configurations that allow several tens of models to be coupled, and tested
setups for coastal coupled applications. That way, MOSSCO addresses the
technology needs of a growing marine coastal Earth System community that
encompasses very different disciplines, numerical tools, and research
questions.Comment: 30 pages, 6 figures, submitted to Geoscientific Model Development
Discussion
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