The emergence of drug-resistance-inducing mutations in Hepatitis C virus (HCV) coupled with genotypic heterogeneity has made targeting NS3/4A serine protease difficult. In this work, we investigated the mutagenic variations in the binding pocket of Genotype 3 (G3) HCV NS3/4A and evaluated ligands for efficacious inhibition. We report mutations at 1...
status: published
The use of reactive working fluids in thermodynamic cycles is currently being considered as an alternative to inert working fluids, because of the preliminarily attested higher energy-efficiency potential. The current needs to simulate their use in thermodynamic cycles, which may operate in liquid, vapour or vapour-liquid state, are an accurate rea...
status: published
The Lennard-Jones (LJ) potential function is widely employed in molecular dynamics simulations. In this study, the LJ potentials under different characteristic diameter sigma and characteristic energy epsilon were simulated, and the changes in properties such as number density, total energy, phase transition latent heat, and phase transition temper...
Within this Perspective,we critically reflect on the role of first-principlesmolecular dynamics (MD) simulations in unraveling the catalytic functionwithin zeolites under operating conditions. First-principles MD simulationsrefer to methods where the dynamics of the nuclei is followed in timeby integrating the Newtonian equations of motion on a pot...
The Lennard-Jones (LJ) potential function is widely employed in molecular dynamics simulations. In this study, the LJ potentials under different characteristic diameter sigma and characteristic energy epsilon were simulated, and the changes in properties such as number density, total energy, phase transition latent heat, and phase transition temper...
The propagation of chirality across scales is a common but poorly understood phenomenon in soft matter. Here, using computer simulations, we study twisted monolayer assemblies formed by both chiral and achiral rod-like particles in the presence of non-adsorbing polymer and characterise the thermodynamic driving forces responsible for the twisting. ...
The propagation of chirality across scales is a common but poorly understood phenomenon in soft matter. Here, using computer simulations, we study twisted monolayer assemblies formed by both chiral and achiral rod-like particles in the presence of non-adsorbing polymer and characterise the thermodynamic driving forces responsible for the twisting. ...
Hydrophilic micropatterned copper surfaces are manufactured using a powder injection molding (PIM) process. Copper powder and a wax-polymer-based binder system are utilized to prepare a feedstock. The rheological properties of the feedstock are evaluated to design the PIM process. Polymethylmethacrylate (PMMA) sacrificial mold inserts fabricated by...
