The physicochemical properties of a new lithium ionic liquid (LiTFA) such as density, viscosity, ionic conductivity, and self-diffusion coefficient were calculated using molecular dynamics simulations. The backbone of this ...

In this study, molecular dynamics simulation has been used to investigate the interactions of both chiral forms of Phenylglycine amino acid (R- and S- isomers) with micropores of ZSM5-zeolite. Calculated results show that ...

Highly porous cross-linked protein crystals are a novel class of nanoporous

materials with vast applications in biocatalysis and selective separation membranes.

Long time equilibrium molecular dynamics (MD) ...

Transport of glycine amino acid molecules inside the fully

hydrated nanopores of a lysozyme protein crystal was investigated

using molecular dynamics (MD) simulations. Mean square

displacement (MSD) ...

Many biological phenomena of interest occur on a time scale that is too great to be studied by

atomistic simulations. The use of coarse-graining methods to represent a system can alleviate this

restriction ...