14,543 research outputs found
Survey and Analysis of Production Distributed Computing Infrastructures
This report has two objectives. First, we describe a set of the production
distributed infrastructures currently available, so that the reader has a basic
understanding of them. This includes explaining why each infrastructure was
created and made available and how it has succeeded and failed. The set is not
complete, but we believe it is representative.
Second, we describe the infrastructures in terms of their use, which is a
combination of how they were designed to be used and how users have found ways
to use them. Applications are often designed and created with specific
infrastructures in mind, with both an appreciation of the existing capabilities
provided by those infrastructures and an anticipation of their future
capabilities. Here, the infrastructures we discuss were often designed and
created with specific applications in mind, or at least specific types of
applications. The reader should understand how the interplay between the
infrastructure providers and the users leads to such usages, which we call
usage modalities. These usage modalities are really abstractions that exist
between the infrastructures and the applications; they influence the
infrastructures by representing the applications, and they influence the ap-
plications by representing the infrastructures
SciTech News Volume 71, No. 1 (2017)
Columns and Reports From the Editor 3
Division News Science-Technology Division 5 Chemistry Division 8 Engineering Division Aerospace Section of the Engineering Division 9 Architecture, Building Engineering, Construction and Design Section of the Engineering Division 11
Reviews Sci-Tech Book News Reviews 12
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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
Computational structure‐based drug design: Predicting target flexibility
The role of molecular modeling in drug design has experienced a significant revamp in the last decade. The increase in computational resources and molecular models, along with software developments, is finally introducing a competitive advantage in early phases of drug discovery. Medium and small companies with strong focus on computational chemistry are being created, some of them having introduced important leads in drug design pipelines. An important source for this success is the extraordinary development of faster and more efficient techniques for describing flexibility in three‐dimensional structural molecular modeling. At different levels, from docking techniques to atomistic molecular dynamics, conformational sampling between receptor and drug results in improved predictions, such as screening enrichment, discovery of transient cavities, etc. In this review article we perform an extensive analysis of these modeling techniques, dividing them into high and low throughput, and emphasizing in their application to drug design studies. We finalize the review with a section describing our Monte Carlo method, PELE, recently highlighted as an outstanding advance in an international blind competition and industrial benchmarks.We acknowledge the BSC-CRG-IRB Joint Research Program in Computational Biology. This work was supported by a grant
from the Spanish Government CTQ2016-79138-R.J.I. acknowledges support from SVP-2014-068797, awarded by the Spanish Government.Peer ReviewedPostprint (author's final draft
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