1,053 research outputs found
Gunrock: A High-Performance Graph Processing Library on the GPU
For large-scale graph analytics on the GPU, the irregularity of data access
and control flow, and the complexity of programming GPUs have been two
significant challenges for developing a programmable high-performance graph
library. "Gunrock", our graph-processing system designed specifically for the
GPU, uses a high-level, bulk-synchronous, data-centric abstraction focused on
operations on a vertex or edge frontier. Gunrock achieves a balance between
performance and expressiveness by coupling high performance GPU computing
primitives and optimization strategies with a high-level programming model that
allows programmers to quickly develop new graph primitives with small code size
and minimal GPU programming knowledge. We evaluate Gunrock on five key graph
primitives and show that Gunrock has on average at least an order of magnitude
speedup over Boost and PowerGraph, comparable performance to the fastest GPU
hardwired primitives, and better performance than any other GPU high-level
graph library.Comment: 14 pages, accepted by PPoPP'16 (removed the text repetition in the
previous version v5
Dynamics of polymer chain collapse into compact states
Molecular dynamics simulation methods are used to study the folding of
polymer chains into packed cubic states. The polymer model, based on a chain of
linked sites moving in the continuum, includes both excluded volume and
torsional interactions. Different native-state packing arrangements and chain
lengths are explored; the organization of the native state is found to affect
both the ability of the chain to fold successfully and the nature of the
folding pathway as the system is gradually cooled. An order parameter based on
contact counts is used to provide information about the folding process, with
contacts additionally classified according to criteria such as core and surface
sites or local and distant site pairs. Fully detailed contact maps and their
evolution are also examined.Comment: 11 pages, 11 figures (some low resolution
Effect of Collagen type-I on the rate of osseointegration of Ca-containing biodegradable Mg-Zr based alloys
Mg-Zr based biodegradable implants alloyed with Ca were investigated to assess their biocompatibility and efficacy in bone formation and osseointegration. Bare alloys, containing Ca, exhibited low surface energy, poor corrosion-resistance, reduced osteoinduction and bone integration activity. Upon coating with Collagen type-I, these alloys demonstrated enhanced performance as an implant material that are suitable for rapid and efficient new bone tissue induction with optimal mineral content and cellular properties
THERMODYNAMICS OF A BROWNIAN BRIDGE POLYMER MODEL IN A RANDOM ENVIRONMENT
We consider a directed random walk making either 0 or moves and a
Brownian bridge, independent of the walk, conditioned to arrive at point on
time . The Hamiltonian is defined as the sum of the square of increments of
the bridge between the moments of jump of the random walk and interpreted as an
energy function over the bridge connfiguration; the random walk acts as the
random environment. This model provides a continuum version of a model with
some relevance to protein conformation. The thermodynamic limit of the specific
free energy is shown to exist and to be self-averaging, i.e. it is equal to a
trivial --- explicitly computed --- random variable. An estimate of the
asymptotic behaviour of the ground state energy is also obtained.Comment: 20 pages, uuencoded postscrip
Molecular dynamics simulation of polymer helix formation using rigid-link methods
Molecular dynamics simulations are used to study structure formation in
simple model polymer chains that are subject to excluded volume and torsional
interactions. The changing conformations exhibited by chains of different
lengths under gradual cooling are followed until each reaches a state from
which no further change is possible. The interactions are chosen so that the
true ground state is a helix, and a high proportion of simulation runs succeed
in reaching this state; the fraction that manage to form defect-free helices is
a function of both chain length and cooling rate. In order to demonstrate
behavior analogous to the formation of protein tertiary structure, additional
attractive interactions are introduced into the model, leading to the
appearance of aligned, antiparallel helix pairs. The simulations employ a
computational approach that deals directly with the internal coordinates in a
recursive manner; this representation is able to maintain constant bond lengths
and angles without the necessity of treating them as an algebraic constraint
problem supplementary to the equations of motion.Comment: 15 pages, 14 figure
Ground States of Two-Dimensional Polyampholytes
We perform an exact enumeration study of polymers formed from a (quenched)
random sequence of charged monomers , restricted to a 2-dimensional
square lattice. Monomers interact via a logarithmic (Coulomb) interaction. We
study the ground state properties of the polymers as a function of their excess
charge for all possible charge sequences up to a polymer length N=18. We
find that the ground state of the neutral ensemble is compact and its energy
extensive and self-averaging. The addition of small excess charge causes an
expansion of the ground state with the monomer density depending only on .
In an annealed ensemble the ground state is fully stretched for any excess
charge .Comment: 6 pages, 6 eps figures, RevTex, Submitted to Phys. Rev.
Fluctuating Filaments I: Statistical Mechanics of Helices
We examine the effects of thermal fluctuations on thin elastic filaments with
non-circular cross-section and arbitrary spontaneous curvature and torsion.
Analytical expressions for orientational correlation functions and for the
persistence length of helices are derived, and it is found that this length
varies non-monotonically with the strength of thermal fluctuations. In the weak
fluctuation regime, the local helical structure is preserved and the
statistical properties are dominated by long wavelength bending and torsion
modes. As the amplitude of fluctuations is increased, the helix ``melts'' and
all memory of intrinsic helical structure is lost. Spontaneous twist of the
cross--section leads to resonant dependence of the persistence length on the
twist rate.Comment: 5 figure
Two-Dimensional Polymers with Random Short-Range Interactions
We use complete enumeration and Monte Carlo techniques to study
two-dimensional self-avoiding polymer chains with quenched ``charges'' .
The interaction of charges at neighboring lattice sites is described by . We find that a polymer undergoes a collapse transition at a temperature
, which decreases with increasing imbalance between charges. At the
transition point, the dependence of the radius of gyration of the polymer on
the number of monomers is characterized by an exponent , which is slightly larger than the similar exponent for homopolymers. We
find no evidence of freezing at low temperatures.Comment: 4 two-column pages, 6 eps figures, RevTex, Submitted to Phys. Rev.
Embedding a Native State into a Random Heteropolymer Model: The Dynamic Approach
We study a random heteropolymer model with Langevin dynamics, in the
supersymmetric formulation. Employing a procedure similar to one that has been
used in static calculations, we construct an ensemble in which the affinity of
the system for a native state is controlled by a "selection temperature" T0. In
the limit of high T0, the model reduces to a random heteropolymer, while for
T0-->0 the system is forced into the native state. Within the Gaussian
variational approach that we employed previously for the random heteropolymer,
we explore the phases of the system for large and small T0. For large T0, the
system exhibits a (dynamical) spin glass phase, like that found for the random
heteropolymer, below a temperature Tg. For small T0, we find an ordered phase,
characterized by a nonzero overlap with the native state, below a temperature
Tn \propto 1/T0 > Tg. However, the random-globule phase remains locally stable
below Tn, down to the dynamical glass transition at Tg. Thus, in this model,
folding is rapid for temperatures between Tg and Tn, but below Tg the system
can get trapped in conformations uncorrelated with the native state. At a lower
temperature, the ordered phase can also undergo a dynamical glass transition,
splitting into substates separated by large barriers.Comment: 19 pages, revtex, 6 figure
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