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Influence of magnetic field on physical–chemical properties of the liquid water: Insights from experimental and theoretical models
This article examines the effect of a static magnetic field on liquid water. Experimental measure of viscosity, enthalpies and surface tension of water submitted to a magnetic field suggests thatExpand
Catalytic properties of goethite prepared in the presence of Nb on oxidation reactions in water: Computational and experimental studies
Abstract Nb-substituted goethites have been prepared and characterized by Mossbauer spectroscopy, XRD, FTIR and BET surface area measurements. The doublet formation in Mossbauer spectra and theExpand
Parallel Flexible Molecular Docking in Computational Chemistry on High Performance Computing Clusters
This article designs a high performance computing support for flexible molecular docking (FMD) which can be beneficially utilized in structure-based virtual screening (SBVS) and compares with other HPC techniques utilized for novel lead structures discovery in medicinal chemistry. Expand
A new catalyst material based on niobia/iron oxide composite on the oxidation of organic contaminants in water via heterogeneous Fenton mechanisms
Abstract The present work describes the preparation of novel materials based on niobia (Nb2O5)/iron oxides and their use as catalyst on oxidizing reactions of organic compounds in aqueous medium withExpand
Nb-containing hematites Fe2-xNbxO3: The role of Nb5+ on the reactivity in presence of the H2O2 or ultraviolet light
Abstract A series of Nb-containing hematites, Fe 2− x Nb x O 3 (%Nb = 0.00, 1.49, 5.00 and 9.24) was prepared using the conventional co-precipitation method. Mossbauer and temperature-programmedExpand
New materials based on modified synthetic Nb2O5 as photocatalyst for oxidation of organic contaminants
Novel materials based on niobia (Nb2O5) destined to oxidize an organic compound in aqueous medium via heterogeneous photocatalysis after chemical modification were synthesized. Niobia was modified byExpand
Current Approaches Against Alzheimer's Disease in Clinical Trials
The question is whether an effective drug for this progressive disease will ever be developed or whether people will have to rely only on prevention and minimize risk factors of AD. Expand
Computational Enzymology and Organophosphorus Degrading Enzymes: Promising Approaches Toward Remediation Technologies of Warfare Agents and Pesticides.
This review highlights the use of PTE, PON, DFP, and BuChE as enzymes used in OP detoxification process and how computational tools such as molecular docking, molecular dynamics simulations and combined quantum mechanical/molecular mechanics have and will continue to contribute to this very important area of research. Expand
Zn-doped Nb2O5 photocatalysts driven by visible-light: An experimental and theoretical study
Abstract Zn-doped Nb2O5 are prospective photocatalysts since they can be activated by visible-light. In this context, undoped and Zn-doped Nb2O5 (0.1 and 0.2% mol of Zn) were synthesized by theExpand
Analysis of Bacillus anthracis nucleoside hydrolase via in silico docking with inhibitors and molecular dynamics simulation
Docking studies of six known NH inhibitors at the active site of NH from Bacillus anthracis were performed and molecular dynamics simulations of these compounds inside BaNH were carried out in order to complement the docking studies and select the most promising compounds as leads for the design of potential BaNH inhibitors. Expand