. Author manuscript; available in PMC: 2008 Oct 3.

Published in final edited form as: J Phys Chem B. 2006 Mar 9;110(9):4014–4019. doi: 10.1021/jp056148s

Table 1.

List of simulations. G5 and G5M indicate 0%-acetylated G5 PAMAM dendrimers (EDA core) with protonated surface residues, in water and methanol, respectively. “G5-Ac90” and “G5M-Ac90” are 90%-acetylated G5 PAMAM dendrimers, in water and methanol, respectively

Dendrimer type	Generation	Number of surface groups		Total charge	Number of atoms in dendrimer	Solvent	Simulation time (ns)
Dendrimer type	Generation	NH₃⁺	Acetylation(NHCOCH₃)	Total charge	Number of atoms in dendrimer	Solvent	Simulation time (ns)
G5	5	128	-	128	4,676	Water	4.9
G5M	5	128	-	128	4,676	Methanol	4.5
G5-Ac90	5	12	116	12	5,140	Water	6.4
G5M-Ac90	5	12	116	12	5,140	Methanol	5.0