Ronen Zangi, Marcel L. de Vocht, George T. Robillard, Alan E. Mark

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Presentation transcript:

Molecular Dynamics Study of the Folding of Hydrophobin SC3 at a Hydrophilic/Hydrophobic Interface Ronen Zangi, Marcel L. de Vocht, George T. Robillard, Alan E. Mark Biophysical Journal Volume 83, Issue 1, Pages 112-124 (July 2002) DOI: 10.1016/S0006-3495(02)75153-9 Copyright © 2002 The Biophysical Society Terms and Conditions

Figure 1 Primary structure of truncated SC3 showing the four loops formed by the four disulfide bridges. Cysteine residues are yellow. Hydrophilic and hydrophobic residues are blue and red, respectively. Biophysical Journal 2002 83, 112-124DOI: (10.1016/S0006-3495(02)75153-9) Copyright © 2002 The Biophysical Society Terms and Conditions

Figure 2 Radius of gyration (nanometers) of SC3 as a function of time at the water/hexane interface, in water and in hexane. The zero time indicates the point at which the disulfide bridges were formed. The values were calculated every 400ps and averaged over a window of five adjacent points. Biophysical Journal 2002 83, 112-124DOI: (10.1016/S0006-3495(02)75153-9) Copyright © 2002 The Biophysical Society Terms and Conditions

Figure 3 Structures of SC3 from the simulation at the water/hexane after 0, 10, 50, and 135ns. The sulfur atoms in the cysteine residues are shown in yellow. Biophysical Journal 2002 83, 112-124DOI: (10.1016/S0006-3495(02)75153-9) Copyright © 2002 The Biophysical Society Terms and Conditions

Figure 4 Structures of SC3 from the simulation in water after 0, 10, 50, and 100ns. The sulfur atoms in the cysteine residues are shown in yellow. Biophysical Journal 2002 83, 112-124DOI: (10.1016/S0006-3495(02)75153-9) Copyright © 2002 The Biophysical Society Terms and Conditions

Figure 5 Structures of SC3 from the simulation in hexane after 0, 10, 50, and 100ns. The sulfur atoms in the cysteine residues are shown in yellow. Biophysical Journal 2002 83, 112-124DOI: (10.1016/S0006-3495(02)75153-9) Copyright © 2002 The Biophysical Society Terms and Conditions

Figure 6 Secondary structure assignment of the protein (DSSP) as a function of time for the simulations in the three environments. Biophysical Journal 2002 83, 112-124DOI: (10.1016/S0006-3495(02)75153-9) Copyright © 2002 The Biophysical Society Terms and Conditions

Figure 7 Structures of SC3 from the second simulation at the water/hexane interface after 25 and 51ns. In the lower panel the DSSP plot is drawn. Biophysical Journal 2002 83, 112-124DOI: (10.1016/S0006-3495(02)75153-9) Copyright © 2002 The Biophysical Society Terms and Conditions

Figure 8 Hydrophobic moment of SC3, as defined in Eq. 1, as a function of time from the simulations at the interface and in the bulk solvents. The values were calculated every 400ps and averaged over a window of five adjacent points. Biophysical Journal 2002 83, 112-124DOI: (10.1016/S0006-3495(02)75153-9) Copyright © 2002 The Biophysical Society Terms and Conditions

Figure 9 Migration of SC3 from the water phase to the interface. For clarity, only a 2.7-nm slice around the protein is shown. The oxygen atoms of the water molecules are colored red, whereas the atoms of hexane are colored gray. Biophysical Journal 2002 83, 112-124DOI: (10.1016/S0006-3495(02)75153-9) Copyright © 2002 The Biophysical Society Terms and Conditions

Figure 10 Migration of SC3 from the hexane phase to the interface. For clarity, only a 2.7-nm slice around the protein is shown. The oxygen atoms of water are colored red, whereas the atoms of hexane are colored gray. Biophysical Journal 2002 83, 112-124DOI: (10.1016/S0006-3495(02)75153-9) Copyright © 2002 The Biophysical Society Terms and Conditions