Bioinformatics Group

Our paper at Colloid and Polymer Science!

Simulation of AOT reverse micelles with polyethylenimine in hexane - Colloid and Polymer Science In this work, we used long (for a total of 2.5 µs) “all-atom” molecular dynamics (MD) simulations to investigate the adsorption behaviors of polyethylenimine (PEI) linear chains in Bis(2-ethylhexyl) sulfosuccinate sodium salt (or Aerosol-OT, AOT) reverse micelle (RM) in hexane with a water/AOT ...

Our new paper at Journal of Molecular Modeling.

Surface coverage and adsorption properties of 1-vinyl-1,2,4-triazole on Au(111) surface: a molecular dynamics study - Journal of Molecular Modeling Context The adsorption of 1-vinyl-1,2,4-triazole monomers on Au(111) surface was investigated via molecular dynamics method. Our results indicate that the surface coverage varied depending on the concentration of the monomers. Specifically, as the concentration of the monomers increased, the surface...

Our new paper at Journal of Molecular Modeling.

A molecular dynamics study of protein denaturation induced by sulfonate-based surfactants - Journal of Molecular Modeling Microsecond timescale explicit-solvent atomistic simulations were carried out to investigate how anionic surfactants modulate protein structure and dynamics. We found that lysozyme undergoes near-complete denaturation at the high concentration (> 0.1 M) of sodium pentadecyl sulfonate (SPDS), while...