Theoretical insights on the development of a 55-77 graphene sheet by embedding Ag and Pd metal nanoclusters for efficient CO capture.

Recent advancements in two-dimensional (2D) allotropes of carbon materials and their usage as superior CO adsorbents can decrease the detrimental impact of CO on climate change. With the use of quantum chemical calculations, the effect of metal clusters (Ag and Pd) on the structural and electrical characteristics of 55-77 2D graphene sheet is examined in the current work with an aim towards enhancing CO capture capacity. The findings revealed that the binding energy (E) of the 55-77 sheet decoration with Pd metal clusters are greater owing to chemisorption by 1.

Uncovering allostery and regulation in SORCIN through molecular dynamics simulations.

Soluble resistance-related calcium-binding protein or Sorcin is an allosteric, calcium-binding Penta-EF hand (PEF) family protein implicated in multi-drug resistant cancers. Sorcin is known to bind chemotherapeutic molecules such as Doxorubicin. This study uses molecular dynamics simulations to explore the dynamics and allosteric behavior of Sorcin in the context of Ca uptake and Doxorubicin binding.

Epigenetically modified nucleobases (5hmc, 5fc, and 5caC) interaction with boron and nitrogen doped porous graphene (B/N-pGr) as promising materials for biosensing application: A density functional theory calculations.

In this present work, porous graphene (pGr), boron (B-pGr), and nitrogen (N-pGr) doped porous sheets are explored as a bio-sensor device for sensing modified nucleobases (MBs) in cancer therapy using density functional theory (DFT). The obtained geometrical, energetic and electronic properties revealed that the B-pGr is highly reactive and it adsorbs MBs better than the pGr and N-pGr, because B atom holds empty p-orbitals which easily interact with partially filled p-orbital of N and O atom. Thus, the adsorption energies of 5hmc, 5caC, and 5fc on B-pGr are high rather than the pGr and N-pGr.

Kinetics and degradation of camphene with OH radicals and its subsequent fate under the atmospheric O and NO radicals - A theoretical study.

Camphene (CH) is an abundant bicyclic monoterpene in the atmosphere which can be easily oxidized by the atmospheric OH radicals. In this study, the oxidation of camphene with OH radicals and its subsequent reactions are studied using quantum chemical method. Thermochemical parameters show that the addition of OH radicals to the terminal C10 atom of camphene is thermodynamically more stable than the addition of OH radicals to the internal C7 atom of camphene.

Exploring two-dimensional graphene and boron-nitride as potential nanocarriers for cytarabine and clofarabine anti-cancer drugs.

Development in two-dimensional (2D) drug-delivery materials have quickly translated into biological and pharmacological fields. In this present work, pristine graphene (PG) and hexagonal boron nitride (h-BN) sheets are explored as a drug carrier for cytarabine (CYT) and clofarabine (CLF) anti-cancer drugs using density functional theory (DFT). The obtained geometrical, energetic and electronic properties revealed that the PG sheet is more reactive and it adsorbs CYT and CLF anti-cancer drugs better than the h-BN sheet.

Exploring the nature of interaction and stability between DNA/RNA base pairs and defective & defect-dopant graphene sheets. A possible insights on DNA/RNA sequencing.

A quantum chemical investigation is performed to understand the adsorption behaviour of DNA/RNA base pairs onto the defective (Di-Vacancy (DV) and Stone-Wales (SW)), boron (B) and silicon (Si) defect-dopant graphene (B-DV, Si-DV, B-SW, and Si-SW) sheets using density functional theory (DFT). The stability of DNA/RNA base pairs on the Si-SW sheet is found to be -80.59 kcal/mol (G-C), -70.

Modeling of Si-B-N Sheets and Derivatives as a Potential Sorbent Material for the Adsorption of Li Ion and CO Gas Molecule.

In the present exploration, a few Si-B-N derivatives are derived to adsorb Li ions and CO gas molecules for the potential application of metal-air batteries. The newly derived structure's bond lengths are as follows: Si=Si, 2.2 Å; Si-B, 1.