Computational simulation for predicting mechanical properties of carbon nanotubes (CNTs)
has been adopted as a powerful tool relative to the experimental difficulty. Based on …

Computational modeling and molecular simulation techniques have become an integral part
of modern molecular research. Various areas of molecular sciences continue to benefit from …

Molecular dynamics simulations are an invaluable tool to characterize the dynamic motions
of proteins in atomistic detail. However, the accuracy of models derived from simulations …

This chapter introduces the concepts that define the mechanical properties of carbon
nanotubes (CNTs) and graphene, such as elasticity, plasticity, linearity, instability and …

Intercalation phenomena of kaolinite in aqueous potassium acetate and in hexyl-amine
solutions are studied by large scale molecular dynamics simulations. The simulated …

Membrane transporters are molecular machines that couple active transport of their specific
substrates to various sources of cellular energy through a set of highly coordinated protein …

Free energy calculations are a computational method for determining thermodynamic
quantities, such as free energies of binding, via simulation. Currently, due to computational …

All living cells depend on the continuous exchange of diverse molecular species, eg.,
nutrients, precursors, and reaction products, across the cellular membrane for their proper …

The protein-conducting channel, or translocon, is an evolutionarily conserved complex
which allows nascent proteins to cross a cellular membrane or integrate into it, typically in …