6 New MD papers published

Peptide dynamics in the MHC groove


Bosco K Ho, David Perahia, Ashley M Buckle (2012)  Hybrid approaches to molecular simulation.  Current Opinion in Structural Biology, Volume 22, Issue 3, Pages 386-393.  


Reboul CF, Meyer GR, Porebski BT, Borg NA, Buckle AM (2012) Epitope Flexibility and Dynamic Footprint Revealed by Molecular Dynamics of a pMHC-TCR Complex. PLoS Comput Biol 8(3): e1002404. doi:10.1371/journal.pcbi.1002404


Reboul CF, Porebski BT, Griffin MDW, Dobson RCJ, Perugini MA, et al. (2012) Structural and Dynamic Requirements for Optimal Activity of the Essential Bacterial Enzyme Dihydrodipicolinate Synthase. PLoS Comput Biol 8(6): e1002537. doi:10.1371/journal.pcbi.1002537


Kass, Knaupp, Bottomley, Buckle. (2012). Conformational properties of the disease-causing Z variant of alpha1 antitrypsin revealed by molecular dynamics simulations.    Biophys. J.102(12):2856-65.


Atkinson SC, Dogovski C, Downton MT, Pearce FG, Reboul CF, Buckle AM, Gerrard JA, Dobson RC, Wagner J, Perugini MA.et al. (2012) Crystal, Solution andIn silico Structural Studies of Dihydrodipicolinate Synthase from the Common Grapevine. PLoS ONE 7(6): e38318. doi:10.1371/journal.pone.0038318


Kass I, Reboul CF, Buckle AM. (2012) Computational methods for studying serpin conformational change and structural plasticity. Methods Enzymol. 2011;501:295-323.