Browsing by Author "Najaflou N."
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Scopus Physical Chemistry Study of Graphite Liquid Exfoliation through (π–π) Interaction by (n)-Annulene(2022-10-01) Monajjemi M.; Mollaamin F.; Najaflou N.; Sakhaeinia H.Abstract: π–π Non-covalent interaction, especially important in intermolecular interactions involving (n)-Annulene-graphene aromatic rings in particular, is fundamental for exfoliate processes. The work detailed in this study involves the application of electronic structure for illuminating of the (π–π) interactions between (n)-Annulene solvents and graphene sheets. We have simulated the adsorption of several (n)-Annulene and its Aza-bora derivatives on a graphene sheet, using QM/MM method with ONIOM approach. The presences of these compounds significantly alter the overall magnitude of exfoliation due to (π–π) interactions between Annulene solvents and graphene through rising of the strong interactions including π-orbitals of the adsorbent. Adsorption of individual molecules and Aza-bora compound reflects a hierarchical balance of the especial interaction that determines the overall energy of adsorption. In addition, the nucleus independent chemical shifts (NICS) and statistical nucleus chemical shifts (S-NICS) values confirm the amounts of aromaticity and anti-aromaticity in those rings.Scopus The specification of observed covid-19 in england: A review of auto-mutation(2021-01-01) Najaflou N.; Monajjemi M.; Attarikhasraghi N.; Kandemirli F.; Mollaamin F.Genomic sequencing helps us understand COVID-19 and its spread. It can also help guide treatments in the future and see the impact of interventions. In epidemics, genome structure is important for recognizing any small change in the COVID-19 behavior at any population scale to understand the spreading mechanism and whether different strains are emerging. The viral spike (S) protein amino acid sequence viral genomic sequences and other mutated spike proteins are related to the advanced genome of mRNA We analyzed some major S protein mutation which was represented in a high percentage of all the analyzed sequences. Spike-D614G mutation is a terrible phenomenon that has been spread in Europe in early February and has been started rapidly to become the dominant form in new regions. In the United States, the genotypic distribution in California and Washington was similar to Asian countries, while other US states' distribution was comparable to Europe. To gain insight into the D614G mutation consequences, homology modeling using a multi-template threading mechanism with ab initio structural refinement was performed for the S protein region. The D614 model predicted a random coil structure in the Furin domain, and this mutation may confer a competitive advantage at the Furin binding domain that may contribute to the rise of the D614G virus mutant. Due to resistance to any pandemic interventions, mutations should be evaluated in viewpoints of time and geographical situation in the wide phylogenetic domains to announce an early warning system for new mutations.