SEARCH · Engineering Papers
Results for “active sites”
Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.
Role of Enzyme and Active Site Conformational Dynamics in the Catalysis by α-Amylase Explored with QM/MM Molecular Dynamics
Not Available
Probing the Plasticity in the Active Site of Protein N-terminal Methyltransferase 1 Using Bisubstrat
Explore the source record for details and available documents.
Structure-Based Design of Active-Site-Directed, Highly Potent, Selective, and Orally Bioavailable Lo
Explore the source record for details and available documents.
A Structure-guided Active Site Affinity Ligand Unmasks a Stress-Sensitizing Role for BLVRB in the Endoplasmic Reticulum
Explore the source record for details and available documents.
Revealing Local and Directional Aspects of Catalytic Active Sites by the Nuclear and Surface Electrostatic Potential
This work examines the prospects of using the electrostatic potential, V(r), as a descriptor in heterogeneous catalysis. In particular, the subatomic spatial resolution of the property allows for analysis of both directionality and confinement effects in surface adsorption. This feature of V(r) is used to identify adsorption sites, orientations, and energetics for metal surfaces, particles, and nanoclusters upon interactions with catalytically relevant intermediates. The use of V(r) in assessing the 3D nature of catalytic sites in low-temperature and electrocatalysis is highlighted, and future directions in catalysis design are discussed. Ultimately, we provide a critical analysis of the use of V(r) in the predictions of local adsorption susceptibilities, and we address its limitations. The link between V(r) and other established descriptors in catalysis are motivated via physical relations and theoretical derivations; close ties are established between V(r) and the d-band center (ε d ), as well as the surface site stability (BE M ). In conclusion, by comparing the performance of V(r) evaluated on isodensity contours, i.e., the surface electrostatic potential, to that of V(r) evaluated at the nucleus of an atom, we investigate the application space for a directional and an atom-localized version of the V(r) descriptor for catalyst design.
Combining Kinetics and Operando Spectroscopy to Interrogate the Mechanism and Active Site Requiremen
Explore the source record for details and available documents.
Understanding the Catalytic Active Sites of Crystalline CoSb x O y for Electrochemical Chlorine Evolution
Not Available
Cerium(IV) Enhances the Catalytic Oxidation Activity of Single-Site Cu Active Sites in MOFs
The rates of catalytic oxidation of cyclohexane and CO are four and twenty times higher, respectively, with Cu supported on a cerium-based MOF than on the structurally analogous zirconium material. Both Ce- and Zr-based copper catalysts feature uncommon threecoordinate CuII sites bearing different nuclearities, as observed by Cu K-edge extended X-ray absorption fine structure analysis. These findings offer molecular-level understanding of the metal-support interface in MOF catalysts and establish correlations with the more established literature on zirconia and ceria-supported heterogeneous catalysis.
Modeling the Role of a Flexible Loop and Active Site Side Chains in Hydride Transfer Catalyzed by Glycerol-3-phosphate Dehydrogenase
Abstract not provided
Controlled Deposition of Silica on Titania-Silica to Alter the Active Site Surroundings on Epoxidation Catalysts
Abstract not provided
Nature of the Active Sites on Ni/CeO 2 Catalysts for Methane Conversions
Not Available
Propylene Metathesis over Molybdenum Silicate Microspheres with Dispersed Active Sites
Not Available
Revving up a Designed Copper Nitrite Reductase Using Noncoded Active Site Ligands
Not provided.