Carbon nanotubes for rapid capturing of SARS-COV-2 virus: revealing a mechanistic aspect of binding based on computational studies.

We investigate the binding interactions of synthesized multi-walled carbon nanotubes (MWCNTs) with SARS-CoV-2 virus. Two essential components of the SARS-CoV-2 structure 6LU7 (main protease of SARS-CoV-2) and 6LZG (spike receptor-binding domain complexed with its receptor ACE2) were used for computational studies. MWCNTs of different morphologies (zigzag, armchair and chiral) were synthesized through a thermal chemical vapour deposition process as a function of pyrolysis temperature.

2D BeP monolayer: investigation of electronic and optical properties by driven modulated strain.

Recently, the two-dimensional (2D) material beryllium diphosphide (BeP) has attracted significant attention for potential device applications due to its Dirac semimetal state, dynamic and thermal stability, and high carrier mobility. In this work, we investigated its electronic and optical properties under biaxial Lagrangian strain using density functional theory (DFT). Electronic band gaps and effective charge carrier mass were highly sensitive to the Lagrangian strain of BeP monolayer.

A molecular simulation approach towards the development of universal nanocarriers by studying the pH- and electrostatic-driven changes in the dynamic structure of albumin.

To explore the intramolecular interactions of protein, and its folding and unfolding mechanisms, we performed a simulation-based comparative study on albumin at different ionic strengths and pH. In this study, we performed molecular dynamics (MD) simulation for bovine serum albumin (BSA) at five different concentrations of NaCl (10, 20, 30, 40 and 50 mM), and five different pH values (2.0, 3.