Influence of magnetic field on physical–chemical properties of the liquid water: Insights from experimental and theoretical models
Catalytic properties of goethite prepared in the presence of Nb on oxidation reactions in water: Computational and experimental studies
The pnictogen bond: a quantitative molecular orbital picture†
- Lucas de Azevedo Santos, T. Hamlin, T. Ramalho, F. Bickelhaupt
- ChemistryPhysical Chemistry, Chemical Physics - PCCP
- 4 June 2021
It is found that pnictogen bonds have a significant covalent character stemming from strong HOMO–LUMO interactions between the lone pair of A− and σ* of D3Pn, similar to that of hydrogen, halogen, and chalcogen bonds.
Nb-containing hematites Fe2-xNbxO3: The role of Nb5+ on the reactivity in presence of the H2O2 or ultraviolet light
Structural determination of Cu and Fe-Citrate complexes: theoretical investigation and analysis by ESI-MS.
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.
A new catalyst material based on niobia/iron oxide composite on the oxidation of organic contaminants in water via heterogeneous Fenton mechanisms
New materials based on modified synthetic Nb2O5 as photocatalyst for oxidation of organic contaminants
Novel eco-friendly biocatalyst: soybean peroxidase immobilized onto activated carbon obtained from agricultural waste
The immobilization of enzymes is an excellent alternative to overcome the drawbacks of using these biocatalysts in free form. This process plays a significant role in cost-effective recovery,…
Analysis of Bacillus anthracis nucleoside hydrolase via in silico docking with inhibitors and molecular dynamics simulation
- A. P. Guimarães, Aline A Oliveira, E. Cunha, T. Ramalho, T. França
- Chemistry, BiologyJournal of Molecular Modeling
- 12 February 2011
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.