Water-silica force field for simulating nanodevices

A force field for amorphous silica surfaces based on their macroscopic wetting properties that is compatible with the CHARMM force field and TIP3P water model is developed using molecular dynamics (MD) simulation to study the behavior of biomolecules interacting with silica. Results reveal that minute modeling of the amorphous surface is critical for MD studies, since the particular arrangement of surface atoms controls sensitively electrostatic interactions between silica and water.