Published in Heliyon
Approximate analytical solutions for the overall adsorption functions based on the Fowler-Guggenheim local isotherm with a patchwise topology of adsorption centres location and four different adsorption heat distribution functions have been obtained. The Gaussian, constant, linear (as a particular case of power distribution), and exponential distri...
Published in Scientific Reports
The practical application of nonflammable highly salt-concentrated (HC) electrolyte is strongly desired for safe Li-ion batteries. Not only experimentalists but also theoreticians are extensively focusing on the dilution approach to address the limitations of HC electrolyte such as low ionic conductivity and high viscosity. This study suggests prom...
Published in Scientific Reports
Apurinic/apyrimidinic (AP) sites are the most common DNA lesions, which benefit from a most efficient repair by the base excision pathway. The impact of losing a nucleobase on the conformation and dynamics of B-DNA is well characterized. Yet AP sites seem to present an entirely different chemistry in nucleosomal DNA, with lifetimes reduced up to 10...
Published in Scientific Reports
Quantum chemistry is regarded to be one of the first disciplines that will be revolutionized by quantum computing. Although universal quantum computers of practical scale may be years away, various approaches are currently being pursued to solve quantum chemistry problems on near-term gate-based quantum computers and quantum annealers by developing...
Published in Heliyon
The emergence of Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has imposed a greater challenge for the world. Coronavirus has infected over 38.3 million people and caused millions of deaths worldwide. The COVID-19 outbreak has accentuated the need for additional efforts to develop broad-spectrum therapeutics to combat SARS-CoV-2 infe...
Published in Scientific Reports
Squaraine dyes are known for their particular optical properties. They exhibit intense photochemically stable fluorescence in usually (near) infra red region that can be quenched by intermolecular interactions. Moreover, even the centrosymmetric dyes feature non-zero second harmonic generation upon aggregation. Therefore, the detailed knowledge of ...
Published in Scientific Reports
The current outbreak of Covid-19 infection due to SARS-CoV-2, a virus from the coronavirus family, has become a major threat to human healthcare. The virus has already infected more than 44 M people and the number of deaths reported has reached more than 1.1 M which may be attributed to lack of medicine. The traditional drug discovery approach invo...
Published in Scientific Reports
Continuous membrane separation of pharmaceuticals from an aqueous feed was studied theoretically by development of high-performance mechanistic model. The model was developed based on mass and momentum transfer to predict separation and removal of ibuprofen (IP) and its metabolite compound, i.e. 4-isobutylacetophenone (4-IBAP) from aqueous solution...
Published in Heliyon
Organic chemistry; Theoretical chemistry; Pharmaceutical chemistry; disulfides; alkyl chain; Antibacterial; CMC; BSA; molecular docking.
Published in Heliyon
Chemical engineering; Mechanical engineering; Organic chemistry; Petroleum engineering; Theoretical chemistry; Diffusion coefficient, Methane, Molecular dynamics simulation.
