These authors equally contributed to this work.
LETTERS TO THE EDITOR
Molecular dynamic simulations of the binary complex of human tissue factor (TF1-242) and factor VIIa (TF1-242/FVIIa) on a 4:1 POPC/POPS lipid bilayer
Article first published online: 30 OCT 2012
© 2012 International Society on Thrombosis and Haemostasis
Journal of Thrombosis and Haemostasis
Volume 10, Issue 11, pages 2402–2405, November 2012
How to Cite
LEE, C. J., WU, S., BARTOLOTTI, L. J. and PEDERSEN, L. G. (2012), Molecular dynamic simulations of the binary complex of human tissue factor (TF1-242) and factor VIIa (TF1-242/FVIIa) on a 4:1 POPC/POPS lipid bilayer. Journal of Thrombosis and Haemostasis, 10: 2402–2405. doi: 10.1111/j.1538-7836.2012.04920.x
- Issue published online: 30 OCT 2012
- Article first published online: 30 OCT 2012
- Accepted manuscript online: 11 SEP 2012 12:44PM EST
- Received 19 July 2012, accepted 21 August 2012
Figure S1. Backbone RMSD (Root Mean Square Deviations) profiles of MD simulations for TF1-242/fVIIa on a 4:1 POPC/POPS bilayer model: (a) RMSD profile of TF1-242/fVIIa for the Amber simulation (b) RMSD profiles of specific fragments of TF1-242 for the Amber simulation (c) RMSD profile of TF1-242/fVIIa for the NAMD simulation.
Figure S2. Time profiles of active site height from phospholipid bilayer surface over the last 10 ns period for the Amber and NAMD simulations.
Figure S3. Estimates for ternary complexes of TF1-242/fVIIa/fXa from the final snapshots of Amber and NAMD simulations: (a) Amber ternary model (b) NAMD ternary model
Table S1. Summary of the systems and MD simulations for TF1-242/fVIIa on a 4:1 POPC/POPS bilayer model.
Table S2. Interaction patterns between protein and lipid: (a) TF (b) GLA domain.
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