alpha-Conotoxin AuIB in Water
Institute for Optoelectronics and Microsystems (ISOM) and ETSII, Universidad Politecnica de Madrid (UPM) presents shape, size, structure, conformational stability, and hydrodynamics of alpha-conotoxin AuIB from very long (0.5 mus) massively parallel molecular dynamics (MD) simulations in full atomistic detail.
The researcher have compared the simulation data with analytical predictions that strongly suggests that diffusivities of rigid biomolecules much larger than the alpha-conotoxin AuIB studied here can be obtained from the coarse-grained shape descriptor (ellipsoid) derived from relatively short MD simulations.
Source: Pubmed
Title: Detailed Atomistic Molecular Dynamics Simulations of alpha-Conotoxin AuIB in Water.
PMID: 19309093
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