Computational Insights for Interactions between nsP2 and nsP3 of CHIKV and Hormones through DFT Computations and Molecular Dynamics Simulations.

The non-structural protein (nsP2 & nsP3) of the Chikungunya virus (CHIKV) is responsible for the transmission of viral infection. The main role of non-structural proteins are involved in the transcription process at an early stage of the infection. In this work, authors have studied the impact of nsP2 and nsP3 of CHIKV on hormones present in the human body using a computational approach.

Significant Increase in the Dipole Moment of Graphene on Functionalization: DFT Calculations and Molecular Dynamics Simulations.

The limited solubility of graphene in water can be attributed to the existence of π-π bonds connecting its layers. Functionalized graphene or graphene oxide (GO) is frequently produced in order to overcome the shortcomings of graphene. Using density functional theory (DFT) calculation, functionalized graphene with various combinations of hydroxyl, epoxy, and carboxylic functional groups were investigated computationally.

Planet population synthesis: the role of stellar encounters.

Depending on the stellar densities, protoplanetary discs in stellar clusters undergo: background heating; disc truncation-driven by stellar encounter; and photoevaporation. Disc truncation leads to reduced characteristic sizes and disc masses that eventually halt gas giant planet formation. We investigate how disc truncation impacts planet formation via pebble-based core accretion paradigm, where pebble sizes were derived from the full grain-size distribution within the disc lifetimes.