164,789 research outputs found
Analysis of Biochemical Mechanisms using Mathematica with Applications
Biochemical mechanisms with mass action kinetics are usually modeled as
systems of ordinary differential equations (ODE) or bipartite graphs.
We present a software module for the numerical analysis of ODE models of
biochemical mechanisms of chemical species and elementary reactions
(BMCSER) within the programming environment of CAS Mathematica.
The module BMCSER also visualizes the bipartite graph of biochemical
mechanisms. Numerical examples, including a double phosphorylation model,
are presented demonstrating the scientific applications and the visualization
properties of the module.
ACM Computing Classification System (1998): G.4
Improvements to the APBS biomolecular solvation software suite
The Adaptive Poisson-Boltzmann Solver (APBS) software was developed to solve
the equations of continuum electrostatics for large biomolecular assemblages
that has provided impact in the study of a broad range of chemical, biological,
and biomedical applications. APBS addresses three key technology challenges for
understanding solvation and electrostatics in biomedical applications: accurate
and efficient models for biomolecular solvation and electrostatics, robust and
scalable software for applying those theories to biomolecular systems, and
mechanisms for sharing and analyzing biomolecular electrostatics data in the
scientific community. To address new research applications and advancing
computational capabilities, we have continually updated APBS and its suite of
accompanying software since its release in 2001. In this manuscript, we discuss
the models and capabilities that have recently been implemented within the APBS
software package including: a Poisson-Boltzmann analytical and a
semi-analytical solver, an optimized boundary element solver, a geometry-based
geometric flow solvation model, a graph theory based algorithm for determining
p values, and an improved web-based visualization tool for viewing
electrostatics
COEL: A Web-based Chemistry Simulation Framework
The chemical reaction network (CRN) is a widely used formalism to describe
macroscopic behavior of chemical systems. Available tools for CRN modelling and
simulation require local access, installation, and often involve local file
storage, which is susceptible to loss, lacks searchable structure, and does not
support concurrency. Furthermore, simulations are often single-threaded, and
user interfaces are non-trivial to use. Therefore there are significant hurdles
to conducting efficient and collaborative chemical research. In this paper, we
introduce a new enterprise chemistry simulation framework, COEL, which
addresses these issues. COEL is the first web-based framework of its kind. A
visually pleasing and intuitive user interface, simulations that run on a large
computational grid, reliable database storage, and transactional services make
COEL ideal for collaborative research and education. COEL's most prominent
features include ODE-based simulations of chemical reaction networks and
multicompartment reaction networks, with rich options for user interactions
with those networks. COEL provides DNA-strand displacement transformations and
visualization (and is to our knowledge the first CRN framework to do so), GA
optimization of rate constants, expression validation, an application-wide
plotting engine, and SBML/Octave/Matlab export. We also present an overview of
the underlying software and technologies employed and describe the main
architectural decisions driving our development. COEL is available at
http://coel-sim.org for selected research teams only. We plan to provide a part
of COEL's functionality to the general public in the near future.Comment: 23 pages, 12 figures, 1 tabl
Data Visualization Tools for Science and Math
As the computers available in schools become more powerful, more and more exciting tools are available to science and math students and teachers. Visualization tools, such as image processing, geographic information systems, modeling, and simulation software, are a class of tools with particular promise. These tools are being used in schools across the country to integrate computer use with the curriculum and to bring more hands-on inquiry to the students. A primary goal of using these computer-based tools is to aid students in developing a deeper understanding of the science and math (not the computers) and to help make difficult concepts a little easier to grasp (and visualize). In particular, these tools allow students to collect, analyze, and manipulate data, a fundamental requirement of the Virginia Standards of Learning [1]. More importantly, these tools allow students with a variety of different learning styles, especially visual learners, to help make abstract concepts into concrete expressions. Teachers can use the computers as a laboratory to study phenomena they could never fit into their classroom (like remote sensing of Earth to study land use and geology from space). One of the challenges in bringing these tools to students is how to do the faculty development to bring the tools to teachers. In this session, we\u27ll explore the possibilities that these tools offer, examine the challenges, and try to understand how to prepare future teachers to use these and other tools in their classrooms
You can't always sketch what you want: Understanding Sensemaking in Visual Query Systems
Visual query systems (VQSs) empower users to interactively search for line
charts with desired visual patterns, typically specified using intuitive
sketch-based interfaces. Despite decades of past work on VQSs, these efforts
have not translated to adoption in practice, possibly because VQSs are largely
evaluated in unrealistic lab-based settings. To remedy this gap in adoption, we
collaborated with experts from three diverse domains---astronomy, genetics, and
material science---via a year-long user-centered design process to develop a
VQS that supports their workflow and analytical needs, and evaluate how VQSs
can be used in practice. Our study results reveal that ad-hoc sketch-only
querying is not as commonly used as prior work suggests, since analysts are
often unable to precisely express their patterns of interest. In addition, we
characterize three essential sensemaking processes supported by our enhanced
VQS. We discover that participants employ all three processes, but in different
proportions, depending on the analytical needs in each domain. Our findings
suggest that all three sensemaking processes must be integrated in order to
make future VQSs useful for a wide range of analytical inquiries.Comment: Accepted for presentation at IEEE VAST 2019, to be held October 20-25
in Vancouver, Canada. Paper will also be published in a special issue of IEEE
Transactions on Visualization and Computer Graphics (TVCG) IEEE VIS
(InfoVis/VAST/SciVis) 2019 ACM 2012 CCS - Human-centered computing,
Visualization, Visualization design and evaluation method
MOLNs: A cloud platform for interactive, reproducible and scalable spatial stochastic computational experiments in systems biology using PyURDME
Computational experiments using spatial stochastic simulations have led to
important new biological insights, but they require specialized tools, a
complex software stack, as well as large and scalable compute and data analysis
resources due to the large computational cost associated with Monte Carlo
computational workflows. The complexity of setting up and managing a
large-scale distributed computation environment to support productive and
reproducible modeling can be prohibitive for practitioners in systems biology.
This results in a barrier to the adoption of spatial stochastic simulation
tools, effectively limiting the type of biological questions addressed by
quantitative modeling. In this paper, we present PyURDME, a new, user-friendly
spatial modeling and simulation package, and MOLNs, a cloud computing appliance
for distributed simulation of stochastic reaction-diffusion models. MOLNs is
based on IPython and provides an interactive programming platform for
development of sharable and reproducible distributed parallel computational
experiments
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