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SBAC-PAD 2017

The International Symposium on Computer Architecture and High Performance Computing (SBAC-PAD) is an annual international conference series, the first of which was held in 1987. Each conference has traditionally presented new developments in high performance applications, as well as the latest trends in computer architecture and parallel and distributed technologies. The conference has strong international participation, with submissions typically coming from over a dozen countries. The selection process is competitive, with acceptance rate below 30% in recent years.

Tuesday, October 3, 2017 - 09:01
A network model predicts the intensity of residue-protein thermal coupling

Motivation: The flow of vibrational energy in proteins has been shown not to obey expectations for isotropic media. The existence of preferential pathways for energy transport, with probable connections to allostery mechanisms, has been repeatedly demonstrated.

Monday, October 2, 2017 - 12:02
Aspergillus niger beta-glucosidase has a cellulase-like tadpole molecular shape: insights into GH3 beta-glucosidases structure and function

Aspergillus niger is known to secrete large amounts of β-glucosidases, which have a variety of biotechnological and industrial applications. Here, we purified an A. niger β-glucosidase (AnBgl1) and conducted its biochemical and biophysical analyses. Surprisingly, the small-angle X-ray experiments reveal that AnBgl1 has a tadpole-like structure, with the N-terminal catalytic domain and C-terminal fibronectin III-like domain (FnIII) connected by the long linker peptide in an extended conformation.

Thursday, September 28, 2017 - 15:33
X-ray Structure and Molecular Dynamics Simulations of Endoglucanase 3 from Trichoderma harzianum: Structural Organization and Substrate Recognition by Endoglucanases That Lack Cellulose Binding Module

It is well known that most cellulases possess a catalytic core domain and a carbohydrate binding module (CBM), without which the enzymatic activity can be drastically reduced. However, Cel12A members of the glycosyl hydrolases family 12 (GHF12) do not bear a CBM and yet are able to hydrolyze amorphous cellulose quite efficiently. Here, we use X-ray crystallography and molecular dynamics simulations to unravel the molecular basis underlying the catalytic capability of endoglucanase 3 from Trichoderma harzianum (ThEG3), a member of the GHF12 enzymes that lacks a CBM.

Thursday, September 28, 2017 - 14:54
Molecular characterization of a family 5 glycoside hydrolase suggests an induced-fit enzymatic mechanism

Glycoside hydrolases (GHs) play fundamental roles in the decomposition of lignocellulosic biomaterials. Here, we report the full-length structure of a cellulase from Bacillus licheniformis (BlCel5B), a member of the GH5 subfamily 4 that is entirely dependent on its two ancillary modules (Ig-like module and CBM46) for catalytic activity.

Thursday, September 28, 2017 - 14:35
Molecular basis of substrate recognition and specificity revealed in family 12 glycoside hydrolases

Fungal GH12 enzymes are classified as xyloglucanases when they specifically target xyloglucans, or promiscuous endoglucanases when they exhibit catalytic activity against xyloglucan and β-glucan chains. Several structural and functional studies involving GH12 enzymes tried to explain the main patterns of xyloglucan activity, but what really determines xyloglucanase specificity remains elusive. Here, three fungal GH12 enzymes from Aspergillus clavatus (AclaXegA), A. zonatus (AspzoGH12), and A.

Thursday, September 28, 2017 - 14:22
Zirconia-Nanoparticle-Reinforced Morphology-Engineered Graphene-Based Foams

The morphology of graphene-based foams can be engineered by reinforcing them with nanocrystalline zirconia, thus improving their oil-adsorption capacity; This can be observed experimentally and explained theoretically. Low zirconia fractions yield flaky microstructures where zirconia nanoparticles arrest propagating cracks. Higher zirconia concentrations possess a mesh-like interconnected structure where the degree of coiling is dependant on the local zirconia content.

Wednesday, September 27, 2017 - 13:36
Synthesis of Low-Density, Carbon-Doped, Porous Hexagonal Boron Nitride Solids

Here, we report the scalable synthesis and characterization of low-density, porous, three-dimensional (3D) solids consisting of two-dimensional (2D) hexagonal boron nitride (h-BN) sheets. The structures are synthesized using bottom-up, low-temperature (∼300 °C), solid-state reaction of melamine and boric acid giving rise to porous and mechanically stable interconnected h-BN layers.

Wednesday, September 27, 2017 - 13:27
Solid–Liquid Self-Adaptive Polymeric Composite

A solid–liquid self-adaptive composite (SAC) is synthesized using a simple mixing–evaporation protocol, with poly(dimethylsiloxane) (PDMS) and poly(vinylidene fluoride) (PVDF) as active constituents. SAC exists as a porous solid containing a near equivalent distribution of the solid (PVDF)–liquid (PDMS) phases, with the liquid encapsulated and stabilized within a continuous solid network percolating throughout the structure.

Wednesday, September 27, 2017 - 13:24
Photoisomerization induced scission of rod-like micelles unravelled with multiscale modeling

Hypothesis
In photorheological fluids, subtle molecular changes caused by light lead to abrupt macroscopic alterations. Upon UV irradiation of an aqueous cetyltrimethylammonium bromide (CTAB) and trans-ortho-methoxycinnamic acid (trans-OMCA) solution, for instance, the viscosity drops over orders of magnitude. Multiscale modeling allows to elucidate the mechanisms behind these photorheological effects.
Experiments

Wednesday, September 27, 2017 - 13:14

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