Further development of Boxed Dynamics and its applications to the dynamics of proteins and macromolecules.

Lead Research Organisation: University of Leeds
Department Name: Sch of Chemistry


Annmarie will be working on further development of Boxed Dynamics (BXD), a computational technique, which allows to extend the time scale of Molecular Dynamics. She will be developing the methodology by implementing BXD is a number of Molecular Dynamics software packages and adopting it for use with Graphical Processing Units based computers. She will also be working on applications of BXD to
1) peptide cyclization, aiming at improving the technology of producing the cyclic peptides
2) protein pulling Atomic Force Microscopy experiments, aiming at description of experiments.
3) the dynamics of coil-globular transitions in branched polymers currently studied.
All areas of applications are strongly connected with experiments and Annmarie will be collaborating with a number of experimental groups in the UK.


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Studentship Projects

Project Reference Relationship Related To Start End Student Name
EP/N509681/1 01/10/2016 30/09/2021
1799698 Studentship EP/N509681/1 01/10/2016 21/04/2017 Annmarie Elizabeth Clay