The Molecular Mechanics Poisson-Boltzmann Surface Area (MMPBSA) approach has been
widely applied as an efficient and reliable free energy simulation method to model molecular …

Application of food proteins as a tool to form nanostructures (especially nanotubular shapes)
has been an interesting topic for both the food and pharmaceutical sectors. Organic and …

In this research, through the use of molecular dynamics (MD) simulations, the ability of gold
nanoparticles (AuNPs) functionalized by different groups, such as 3-mercaptoethylsulfonate …

Due to the dramatic increase in the number of patients with severe acute respiratory
syndrome coronavirus 2 (SARS-CoV-2), designing new selective and sensitive sensors for …

Abstract Hexakis (m-phenylene ethynylene)(m-PE) macrocycles, with aromatic backbones
and multiple hydrogen-bonding side chains, had a very high propensity to self-assemble via …

The purpose of this study is to design and evaluate a new tubular assembly structure of
Hexakis (m-phenylene ethynylene)(m-PE) macrocycles and to explore its potential …

The novel coronavirus disease and its complications have motivated the design of new
sensors with the highest sensitivity, and affinity for the detection of the SARS-CoV-2 virus is …

Biomaterials play a crucial role in tissue engineering as a functional replacement,
regenerative medicines, supportive scaffold for guided tissue growth, and drug delivery …

This study introduces a screening method to design the new aptamers (mutants) with an
improved target specificity by using a joint of theoretical and experimental study. The …

The aptamers with the ability to form a G-quadruplex structure can be stable in the presence
of some ions. Hence, study of the interactions between such aptamers and ions can be …