Synthesis, antiviral, DFT and molecular docking studies of some novel 1,2,4-triazine nucleosides as potential bioactive compounds.
Sign Up to like & getrecommendations! Published in 2021 at "Carbohydrate research"
DOI: 10.1016/j.carres.2021.108246
Abstract: A novel series of nucleosides with potential antiviral activity have been synthesized and characterized using IR, MS, 1D NMR and 2D NMR data. The antiviral activity of the synthesized compounds was assessed against the Coxsackie… read more here.
Keywords: nucleosides potential; synthesis antiviral; dft molecular; docking studies ... See more keywords
DFT and molecular dynamic simulation for the dielectric property analysis of polyimides
Sign Up to like & getrecommendations! Published in 2022 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2021.139131
Abstract: Abstract The dielectric properties of polyimides were analyzed by different theoretical methods, including the density functional theory (DFT) calculation for dielectric constant prediction and the molecular dynamic simulation for dielectric performance explanation. The best functional/basis… read more here.
Keywords: molecular dynamic; dft molecular; simulation dielectric; dielectric constant ... See more keywords
Toward understanding the anticorrosive mechanism of some thiourea derivatives for carbon steel corrosion: A combined DFT and molecular dynamics investigation.
Sign Up to like & getrecommendations! Published in 2017 at "Journal of colloid and interface science"
DOI: 10.1016/j.jcis.2017.07.082
Abstract: The mutually corroborated density functional theory (DFT) and molecular dynamics (MD) simulation methodology were employed to evaluate the inhibition performance of three thiourea derivatives (Inh1, Inh2, and Inh3) on carbon steel corrosion. Experimental results have… read more here.
Keywords: steel corrosion; molecular dynamics; dft molecular; carbon steel ... See more keywords
Anisole derivatives as sustainable-green inhibitors for mild steel corrosion in 1 M HCl: DFT and molecular dynamic simulations approach
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Molecular Liquids"
DOI: 10.1016/j.molliq.2020.115088
Abstract: Abstract The search for new corrosion inhibitors, inexpensive and environmentally friendly as alternatives to various harmful synthetic compounds is one of the main challenges facing the chemical industry today. Hence, this work focused on the… read more here.
Keywords: dft molecular; dynamic simulations; steel; corrosion ... See more keywords
Synthesis, characterization, DFT molecular modeling and biological studies of Zn(II), Cd(II) and Hg(II) complexes of new polydentate thiosemicarbazide
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Molecular Structure"
DOI: 10.1016/j.molstruc.2018.12.064
Abstract: Abstract The new ligand, 2,2'-(9,10-dihydro-9,10-ethanoanthracene-11,12-dicarbonyl)bis(N-ethyl hydrazine-1-carbothioamide) (H6ETS) and its complexes with Zn(II), Cd(II) and Hg(II) were synthesized and characterized using physicochemical techniques. The IR and 1H-NMR spectral data of the ligand indicated that it exists… read more here.
Keywords: synthesis characterization; dft molecular; modeling biological; molecular modeling ... See more keywords
Vibrational Circular Dichroism from DFT Molecular Dynamics: The AWV Method
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.2c00736
Abstract: The paper illustrates the Activity Weighted Velocities (AWV) methodology to compute Vibrational Circular Dichroism (VCD) anharmonic spectra from Density Functional Theory (DFT) molecular dynamics. AWV calculates the spectra by the Fourier Transform of the time… read more here.
Keywords: vibrational circular; dynamics awv; molecular dynamics; dft molecular ... See more keywords
Combined DFT and Molecular Mechanics Modeling of the Adsorption of Semiconducting Molecules on an Ionic Substrate: PTCDA and CuPc on NaCl
Sign Up to like & getrecommendations! Published in 2022 at "ACS Omega"
DOI: 10.1021/acsomega.1c05590
Abstract: Experimental results suggest that molecular geometry and energies can be influenced by the presence of thin film substrates as well as surrounding molecules. It is imperative that computational models take this influence into account. The… read more here.
Keywords: molecular mechanics; chemistry; geometry; ptcda ... See more keywords
Constrained DFT for Molecular Junctions
Sign Up to like & getrecommendations! Published in 2022 at "Nanomaterials"
DOI: 10.3390/nano12071234
Abstract: We have explored the use of constrained density functional theory (cDFT) for molecular junctions based on benzenediamine. By elongating the junction, we observe that the energy gap between the ionization potential and the electronic affinity… read more here.
Keywords: molecular junctions; constrained dft; dft molecular;