Published in Journal of Molecular Modeling
Here, we scrutinize the adsorption of boron trichloride (BCl3) on pure, S-doped, and Cr-doped graphyne by means of density functional theory (DFT) calculations. BCl3 interacts weakly with pure graphyne, so it cannot be employed as a sensor. Despite the strengthening of interaction through S-doping, we cannot still employ the S-doped sheet as a sens...
Published in Journal of Molecular Modeling
Herein, bio-based alginates (Alg) containing metallic beads (Ce and Cu) were synthesized via an alginate cross-linking method, and their properties were studied using experimental techniques combined with theoretical simulations. Materials were characterized through Fourier transform infrared spectroscopy (FTIR), thermogravimetric analysis (TGA), a...
Published in Journal of Molecular Modeling
The influenza virus is an important respiratory pathogen that causes many incidences of diseases and even death each year. One of the primary factors of this virus is the Neuraminidase surface protein, which causes the virus to leave the host cell and spread to new target cells. The main antiviral medication for influenza is designed as a protein i...
Published in Journal of Molecular Modeling
New dyes were developed and produced utilizing distinct electron donors (phenothiazine and dibenzofuran), a π-spacer, and an electron acceptor of cyanoacetohydrazide, and their structures were studied using FT-IR and NMR spectroscopy. Following the synthesis of dye molecules, the photophysical and photovoltaic characteristics were investigated usin...
Published in Journal of Molecular Modeling
The escalating burden of tuberculosis disease and drastic effects of current medicine has stimulated a search for alternative drugs. A medicinal plant Warburgia salutaris has been reported to possess inhibitory properties against M. tuberculosis. In this study, we apply computational methods to investigate the probability of W. salutaris compounds ...
Published in Journal of Molecular Modeling
In response to the Comment on “Density Functional Theory and 3D-RISM-KH molecular theory of solvation studies of CO2 reduction on Cu-, Cu2O-, Fe-, and Fe3O4-based nanocatalysts” (Gusarov J Mol Model 27:344–344, 1), the behavior of a CO* molecule on a Cu21 nanocatalyst slab without a solution considered in the Comment is considerably different from ...
Published in Journal of Molecular Modeling
Investigation of complexes of nanostructured materials and biomolecules has attracted much attention by various researchers as it can contribute to coherent growth and extended application of nanostructures in different technologies. In this research, following a comprehensive approach, we examined the interaction between different amino acids and ...
Published in Journal of Molecular Modeling
We have developed two ligand- and receptor-based computational approaches to study the physicochemical properties relevant to the biological activity of vasopressin V2 receptor (V2R) antagonist and eventually to predict the expected binding mode to V2R. The obtained quantitative structure activity relationship (QSAR) model showed a correlation of t...
Published in Journal of Molecular Modeling
Deep eutectic solvents (DESs) emerged as green solvents for new generation technologies owing to their high chemical and thermal stability. Addition of restricted amount of organic solvents into the DESs plays a significant role in the improvement of thermodynamic and the transport properties to work as a potential solvent in process industries. In...
Published in Journal of Molecular Modeling
The application of cement-based materials in engineering requires the understanding of their characteristics and subsequent deformation and fracture process of C–S–H gel in service. In this work, three types of amine molecules including tetraethylenepentamine (TEPA), polyacrylamide (PAM), and triethanolamine (TEA) were intercalated into C–S–H gel i...
