(GC7)Biomolecular Interfaces: Simulation of Sedimentation of Biomolecular Assemblies
EMSL Project ID
1814
Abstract
The goal of this project is to provide a comprehensive computational model, spanning many length-and time-scales, of the characteristics of biological molecular assemblies, such as associating proteins, lipid vesicles and viruses, when placed in a modern analytical ultracentrifuge. Sedimentation equilibria and velocities for polydisperse and self-assembling systems will be studied. This problem has an explicit coupling of length-scales from the microscopic correlations between molecules in the assembly to the shape of the resulting assembly to the hydrodynamic flow around the irregularly shaped bodies during sedimentation. The results will be tested against experiments and checked for consistency with known thermodynamic and structural data.
Project Details
Project type
Capability Research
Start Date
1999-05-31
End Date
2002-05-31
Status
Closed
Released Data Link
Team
Principal Investigator
Team Members
Related Publications
A Vainrub, T Powdrill, Wong K, M Hogan, and BM Pettitt. 2004. "A Non-Watson-Crick Motif on B-pairing on Surfaces for Untethered Oligonucleotides." Molecular Simulation 30(2-3):121-129.
Wong K, and B Pettitt. 2004. "Orientation of DNA on a Surface from Simulation." Biopolymers 73:570-578.