Simulating Molecular Interactions of Carbon Nanoparticles with a Double-Stranded DNA Fragment

Table 2

Interaction energies () of the dsDNA fragment on the surface of the carbon nanoparticles (CNPs).

CNP	(Kcal/mol)			(A^2/ps)
	van der Waals	Electrostatic	Total potential	[CNPs + H2O]	[CNPs + dsDNA + H2O]
C60	−99	−69	−193	0.26	7.30
C70	−84	1.3	−93	0.08	0.44
SWNT	−109	−47	−178	0.05	0.07
DWNT	−115	−208	−405	8.93	9.04
GQD	−66	−127	−207	0.47	0.40
GOQD	−51	−54	−110	0.84	0.86