WP7: Multi-scale modeling

WP7: Multi-scale modeling

Work package leader:

 

To generate atomistic to supramolecular-scale models of the cellulosome structure and properties to help in predicting, characterizing, interpreting and manipulating the structural, mechanical and catalytic properties across multiple scales of both single protein architectures and multi-protein assemblies. The following resources will be used: electronic structure calculations, atomic scale MD simulations, free energy calculations, coarse-grained MD equilibrium and non-equilibrium calculations, spanning the full spectrum from atomic to supramolecular scales system sizes and femto- to millisecond time periods needed to capture all the phenomena required for rational cellulosome design, including assembly and function.

 

 

RSS
European Union
CSIC
Weizmann Institute of Science
Ludwig-Maximilians Universitat München
IFPAN
CNRS
University of Limerick
Designer Energy
Abengoa
Biopolis

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