Paper Citing NAMD - Abstract
Dong, Xiu-Li; Qi, Wang; Tao, Wu; Ma, Li-Ying; Fu, Cai-Xia
The dynamic behaviours of protein BMP-2 on hydroxyapatite nanoparticles
MOLECULAR SIMULATION, 37:1097-1104, 2011
The interaction between proteins and nanoscale inorganic particles is one of the most important topics in many fields. In this study, the dynamic behaviours of protein bone morphogenetic protein-2 (BMP-2) (with six different orientations) on hydroxyapatite (HAP) (001) surface were studied using the molecular dynamics and steered molecular dynamics simulation. The results show that the orientation of protein BMP-2 has obvious influence on its adsorption-desorption behaviours. Among the six systems studied in this article, system I exhibits the strongest interaction with the HAP (001) surface, and the number of the adsorbed residues is more than any one of the other five systems correspondingly. These findings suggest that there will be a preferential orientation when a protein is adsorbed onto a nanoscale interface. For protein BMP-2 interacting with the HAP (001) surface, the preferential orientation is the orientation in system I.
