jmichel80
commented
9 years ago What code are you interested in using for this project?
Julien
On Saturday, September 19, 2015, avirshup notifications@github.com wrote:
I've been exploring multi-resolution methods (such as ONIOM and QM/MM) to couple small molecular "actuators" to much large biomolecular constructs.
What I'd like to explore is how to unite these models, from both a physics and a software standpoint - one especially interesting issue is how to generate atomic coordinates from a coarse-grained or rigid body model.
— Reply to this email directly or view it on GitHub https://github.com/jmichel80/jmichel80.github.io/issues/12.
Dr. Julien Michel, Royal Society University Research Fellow Room 263, School of Chemistry Joseph Black Building, University of Edinburgh David Brewster Road
Edinburgh
EH9 3FJ United Kingdom phone: +44 (0)131 650 4797
http://www.julienmichel.net/
The University of Edinburgh is a charitable body, registered in Scotland, with registration number SC005336.
I've been exploring multi-resolution methods (such as ONIOM and QM/MM) to couple atomic-level details to large biomolecular constructs.
What I'd like to explore is how to unite these models, from both a physics and a software standpoint - one especially interesting issue is how to generate atomic coordinates from a coarse-grained or rigid body model.
A couple of illustrative applications: modeling the tertiary structure of ssDNA in a viral capsid; modeling the interaction of a large DNA origami construct with a protein or organic molecule