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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.

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.

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.

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.

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.

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.

Photoisomerization induced scission of rod-like micelles unravelled with multiscale modeling

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.

Solid–Vapor Reaction Growth of Transition-Metal Dichalcogenide Monolayers

In this work, we analyzed the CVD growth mechanism of 2D MoSe2. Samples were quenched halfway through a typical CVD growth process and compared to those that were slowly cooled to completion. The intermediate phases in the quenched samples were then analyzed.

Controlled 3D Carbon Nanotube Structures by Plasma Welding

In this work, we studied how the localized increase in temperature in the extremities of the CNT can induce atomic reconstructions, leading to welding processes between the tubes. As mentioned above, we considered model cases composed of tubes with the main axis aligned along 0° or 90°. Our structural model system was composed of two double-walled CNTs (10 × 10 outer tubes and 5 × 5 inner tubes, respectively) of 50 Å in length.

Torsional “superplasticity” of graphyne nanotubes

The structures considered in the present work were armchair and zigzag α-GNT and γ-GNT , with tube lengths varying from 55 up to 193 Å, and with diameter values from 9 up to 69 Å. These structures are representative of the diverse structural and electronic GNT behaviors.


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