Molecular dynamics simulations of collagen adsorption onto grooved rutile surface: The effects of groove width

• Grooves with various dimensions were modeled to test the effect of groove width on collagen adsorption using the molecular dynamics method.
• Adsorption was favored when the dimension of groove width matched well with that of collagen.
• Narrower grooves could be barriers for collagen to bend and insert into them.

The early adsorption stages of collagen onto nano-grooved rutile surface without hydroxylation were studied using molecular dynamics and steered MD simulations. On the basis of plane rutile (1 1 0), two kinds of models have been adopted: single groove and parallel grooves along [1 -1 1] crystal orientation with various width dimensions. Initially, collagens were parallel or perpendicular to the groove orientation, respectively, in order to investigate the influence of groove width on collagen adsorption. The simulation result suggests that surface grooves could exert a strong effect on collagen adsorption: when collagen was parallel to the groove direction, adsorption was favored if the groove width matched well with the dimension of collagen. However, adsorption strength may decrease as the groove width expanded. As for the condition of collagen perpendicular to the groove orientation, collagen was difficult to bend and insert into grooves in the free adsorption procedure. But the steered MD simulation results reveal that more energy was consumed for collagen to insert into narrower grooves which may be interpreted as strong barrier for adsorption. We believe that adsorption will be favored if appropriate dimension match between dimension of collagen and the groove width was approached.

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