Molecular ModelingSteven O. Nielsen, UTD Chemistry

How do we obtain a molecular picture of chemical systems?

small protein (peptide) binding to a carbon nanotube

example:

Answer:

AFM? TEM?Molecular

simulation?

small protein (peptide) binding to a carbon nanotube

example:

Atomic Force Microscopy?

small protein (peptide) binding to a carbon nanotube

example:

Transition Electron Microscopy?

small protein (peptide) binding to a carbon nanotube

example:

Molecular simulation?

Molecular simulationThe energy of chemical structures, in combination with statistical mechanics, allows for, in principle, all properties of a system to be calculated. But if the energies are not known accurately…

C60 in a lipid bilayer

Nanoparticles in a complex environment (at interface, surfactants present)

C60 in lipid bilayerfunctionalized NP at oil/water interface

C60 in lipid vesicle functionalized NP at lipid bilayer/water interface