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Here you can download number of libraries for various dendrimers. Also you can download final structures' coordinate mol2 files obtained after molecular dynamics simulation runs. For details about the residues and molecular dynamics simulation please see the corresponding references. (please scroll the sheet horizontally or vertically depending upon your screen or browser)
If you would like to contribute your dendrimer structures please write to maiti [a] physics.iisc.ernet.in. We will be happy to include them here.
NOTE: Images link will be updated soon. In images link you can see the residues used for building dendrimer and a DBT snapshot. For your convenience the box values shown in DBT snapshot can be used directly and build your own starting structure. Before this you should go through tutorials provided for dbtv2.pl.
Using the link provided in last column you should be able to download dendrimer residue library and final simulated structures (names of downloaded files are self explanatory). For simulations and how residues were obtained corresponding reference should be consulted. Using corresponding library and DBT snaphot you can build your own dendrimer.
* The residue libraries and final dendrimer structures were provided by Vaibhav Jain, NIPER
Any suggestions, queries, problems:
Please write to: maiti [a] physics.iisc.ernet.in OR dbt.query [a] gmail.com
References:
1) Vishal Maingi, Vaibhav Jain, Prasad V. Bharatam, and Prabal K. Maiti; Dendrimer Building Toolkit: Model Building and Characterization of Various Dendrimer Architectures; J. Comput. Chem., 2012, 33, 1997-2011 (link)
2) Thatavarathy Rama Krishna, Samta Jain, Utpal S. Tatu, and Narayanaswamy Jayaraman; Synthesis and biological evaluation of 3-amino-propan-1-ol based poly(ether imine) dendrimers; Tetrahedron, 2005, 61(17), 4281–4288 (link)
3) Vaibhav Jain, Vishal Maingi, Prabal K. Maiti, and Prasad V. Bharatam; Molecular dynamics simulations of PPI dendrimer–drug complexes; Soft Matter, 2013, 9, 6482-6496 (link)
4) Prabal K. Maiti, Tahir Çaǧın, Guofeng Wang, and William A. Goddard III; Structure of PAMAM Dendrimers: Generations 1 through 11; Macromolecules, 2004, 37 (16), 6236-6254 (link)
5) Chandan Jana, G. Jayamurugan, Rajesh Ganapathy, Prabal K. Maiti, N. Jayaraman, and A. K. Sood; Structure of poly(propyl ether imine) dendrimer from fully atomistic molecular dynamics simulation and by small angle x-ray scattering; J. Chem. Phys., 2006, 124, 204719 (link)