Use SASSIE to generate and manipulate large numbers of molecular structures and then calculate the SAXS, SANS, and neutron reflectivity profiles from atomistic structures. Use for intrinsically disordered proteins. We need alpha-testers and developers.
- Monte Carlo configuration sampling of proteins
- Modules to study intrinsically disordered proteins
- Comparison of synthetic SAXS, SANS, EM, and neutron reflectivity to data
- smol library for manipulation of structures
- Incorporation of NMR & fluorescence constraints
- Utilities to perform MD simulations using NAMD and CHARMM
- Expandable framework for additional molecular problems and experiments
- Expandable framework to study non-biological polymeric systems
- Utilities to study disordered proteins at membrane surfaces
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