Xiuli Dong, Qi Wang, Tao Wu, Haihua Pan Biophysical Journal

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Understanding Adsorption-Desorption Dynamics of BMP-2 on Hydroxyapatite (001) Surface Xiuli Dong, Qi Wang, Tao Wu, Haihua Pan Biophysical Journal Volume 93, Issue 3, Pages 750-759 (August 2007) DOI: 10.1529/biophysj.106.103168 Copyright © 2007 The Biophysical Society Terms and Conditions

Figure 1 (a) Potential energy, and (b) RMSD of BMP-2 versus simulation time. Biophysical Journal 2007 93, 750-759DOI: (10.1529/biophysj.106.103168) Copyright © 2007 The Biophysical Society Terms and Conditions

Figure 2 Snapshots of 1-ns SMD simulation with key residues or atoms marked (all the water molecules are omitted for clarity, and O, N and H atoms are marked light shaded, dark shaded, and open, respectively). (a) 0ps; (b) 100ps; (c) 200ps; (d) 400ps; (e) 600ps; and (f) 700ps. The marked residues (from left to right) are: (a,b) Lys15, Pro18, His39, Tyr20, and Pro36; (c) Ser24, Asn29, and Asp30; and (d–f) Glu96, Asn95, and Glu94. Biophysical Journal 2007 93, 750-759DOI: (10.1529/biophysj.106.103168) Copyright © 2007 The Biophysical Society Terms and Conditions

Figure 3 (a) Displacement between the nonadsorption residues (from top to bottom, Lys15, Pro18, His39, Tyr20, and Pro36) and the HAP (001) surface in the z axis versus SMD time, and (b) the structures of the nonadsorption residues. Biophysical Journal 2007 93, 750-759DOI: (10.1529/biophysj.106.103168) Copyright © 2007 The Biophysical Society Terms and Conditions

Figure 4 (a) Displacements between the fulcrum-adsorption residues and the HAP (001) surface in the z axis versus SMD time, and (b) the structures of the adsorption residues. Biophysical Journal 2007 93, 750-759DOI: (10.1529/biophysj.106.103168) Copyright © 2007 The Biophysical Society Terms and Conditions

Figure 5 Snapshots of water-bridged Hbonds for the fulcrum-adsorption residues. (a) Ser24-HAP; (b) Asn29-HAP; (c) Asp30-HAP; (d) Asn29-Ser24; (e) Asn29-Ser24; and (f) Asp30-Asn29. (Atoms: O, light shaded; N, dark shaded; H, open.) Biophysical Journal 2007 93, 750-759DOI: (10.1529/biophysj.106.103168) Copyright © 2007 The Biophysical Society Terms and Conditions

Figure 6 (a) Displacements between the key-adsorption residues and the HAP (001) surface in the z axis versus SMD time, and the snapshots of water-bridged Hbonds for different residues, (b) Asn95-HAP, (c) Glu96-HAP, and (d) Glu96-Asn95. (Atoms: O, light shaded; N, dark shaded; H, open.) Biophysical Journal 2007 93, 750-759DOI: (10.1529/biophysj.106.103168) Copyright © 2007 The Biophysical Society Terms and Conditions

Figure 7 Structures of water-bridged Hbonds by quantum chemistry calculations. (a) Key-Glu96, (b) Key-Asn95, (c) Ful-Asp30, (d) Ful-Asn29, and (e) Ful-Ser24. (Atoms: Ca, larger shaded; P, medium shaded; C, smaller light shaded; O, smaller shaded; N, smaller dark shaded; H, open.) Biophysical Journal 2007 93, 750-759DOI: (10.1529/biophysj.106.103168) Copyright © 2007 The Biophysical Society Terms and Conditions