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Introduction ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],Polymeric drug delivery systems (DDS) Paclitaxel (PTX) Polyglutamyl-glutamate Paclitaxel (PGG Paclitaxel) ,[object Object],[object Object],Size and shape affects drug delivery Methods   ( ab initio  methodology) : Middle Ends ,[object Object],[object Object],0 ns  33 ns  66 ns  100 ns 0 ns  25 ns  50 ns  80 ns __ 50 nm Summary and Conclusion: References: 1. Seow WY et al.  Biomaterials (2007). 2. Duncan R. Nature Rev (2006). 3.  Ferrari et al.  Nature (2008). 4. Marrink SJ et al. J Phys Chem B (2007). 5. Monticelli et al. J Chem Theory Comp (2008). 6. Tryslska J et al. Biophys J (2005). Elucidating Primary Structure of the Nanovector Poly (glutamyl – glutamate) Paclitaxel : a Coarse Grained Study Akshay S. Chaudhari  †, § , Vincent M. Wong  †, § , Lili X. Peng †  and David Gough † † Department of Bioengineering, ‡Department of Chemistry and Biochemistry, University of California, San Diego, 9500 Gilman Dr., La Jolla, CA 92093-0412,  § Both authors contributed equally to the work. ,[object Object],Adhesion properties Entry into tumors Rate of endocytosis by tumor cells Ferrari et al.,  Nature  2008 ,[object Object],[object Object],The first three terms account for pseudo-bond, pseudo-angle and pseudo-dihedral interactions between the first two, three and four successive beads in each chain, respectively. ,[object Object],[object Object],1. Plot bond dist./angles against time.  2. Draw a probability distribution curve of the bond distances or angle. 3.  Normalize the above generated probability distribution. 4.  Apply the Boltzmann Inversion to calculate the mean potential energies.  __ 50 nm Even Clusters Random 0 ns  33 ns  66 ns  100 ns 0 ns  25 ns  50 ns  75 ns Atomistic simulations – PGG Paclitaxel (37%) Results Side 0 ns  25 ns  50 ns  80 ns 0 ns  40 ns  80 ns  120 ns ,[object Object],[object Object],[object Object],[object Object],[object Object],Future Work: ,[object Object],[object Object],[object Object],[object Object],[object Object],(Derived from the Boltzmann inversion) ,[object Object],[object Object]

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