![Fundamentalvariables:– Densities of polymer beads of type i at point r ρI(r)Dynamics:– StochasticdiffusionequationsforρI(r)– M is a bead mobility, v is the molar volume, η is a random noise term, and the chemical potentials μ are determined from F[ρI(r)] which is based on a chain representation13DDFT: Fundamentals](https://image.slidesharecdn.com/nanomates-091217165353-phpapp02/85/Nanomates-24-320.jpg)
Nanomates
- 1. CCB – ComputationalChemistry and BiologygroupStefano Piotto, PhD - Assistant ProfessorDepartmentofPharmaceuticalSciences– Research Centre for Nanomaterials and Nanotechnology NANOMATESUniversityof Salerno
- 3. What modeling is for?
- 4. ResearchstreamsSelf-assembly in confined systemsapplicationsModel cell membranesPolymer – membrane interactionForce fields, coarse graining, analysis toolcodingBioinformatics algorithmsideasIdeas for smart drug release
- 6. What we can learn from the biology lesson?to design new material, we need to know the rules behind folding, self-assembly…6Self-assembly in confined systems
- 7. 7Self-assembly in confined systems
- 8. 8Self-assembly in confined systems
- 9. 9Self-assembly in confined systemsDynamics of V10S10V10S10V10 in vacuum and waterVacuumIn water
- 11. Catalysis
- 12. Sensors
- 15. Information storage (magnetic, electronic, optical, electrooptical devices or switches…)
- 17. Medicine (drug delivery systems...)
- 19. Energy (batteries, fuel cells, solar cells, ...)
- 20. Optics
- 21. Paints and Dyes
- 22. Cosmetics11What’s the purpose of novel exotic nanomorphologies?
- 23. Infiltration of Macromolecules into Nanoporous Silica ParticlesWang, Y., Angelatos, A.S., Dunstan, D.E., and Caruso, F. Macromolecules, 2007,Schematic representation of two extreme cases: (a) low pH and/or high ionic strength (resulting in infiltration of coiled PAA molecules in the nanopores) and (b) high pH and/or low ionic strength (resulting in exclusion of extended PAA molecules from the nanopores).12
- 24. Fundamentalvariables:– Densities of polymer beads of type i at point r ρI(r)Dynamics:– StochasticdiffusionequationsforρI(r)– M is a bead mobility, v is the molar volume, η is a random noise term, and the chemical potentials μ are determined from F[ρI(r)] which is based on a chain representation13DDFT: Fundamentals
- 26. after 200s after 500s15PAN-PS system under PBC
- 27. 16PAN-PS 50-50% varying the size of the sphere
- 28. 17PAN-PS 50-50% changing the polymer length
- 29. 18
- 30. TEM images of nanospheres of PAN-PS system cutted and shadowed with RuO4, revealing the inner organization (in collaboration with Dr. Massimo Lazzari, Univ. Turin).19Comparison between simulations and experiments
- 31. 203 component: A-B-selective solvent
- 32. 21Confinement in P* surface (Im3m)
- 33. 22Confinement in G* surface (Ia3d)
- 36. Polymer – membrane interactionDocking on model membranes. Docking and subsequent molecular dynamics permit to determine the interaction mechanisms of antimicrobial peptides/polymers
- 37. Polymer – membrane interaction
- 38. Membrane fluidityDocking on membranesInteractive molecular dynamics on GPUsForce field parameters for exotic lipidsPeptido mimetick copolymersForce fields, coarse graining, analysis tool
- 40. Ideas for smart drug release
- 41. Publications cited in Slide 2Piotto, S., Concilio, S. Iannelli, P., Lazzari, M. “Copolymer organization in confined systems”, Exp. Pol. Lett., submittedBianchino, E., Piotto, S. “Design of novel amphiphilic antimicrobial peptides”, Prot. Pept. Lett., submittedAmenitsch H, Bombelli C, Borocci S, Ceccacci F, La Mesa C, Piotto S, Mancini G, Rappolt M, submitted to JACS, Segregation into Domains Observed in Liquid Crystal PhasesBianchino E, Piotto S, Concilio S, Striccoli M, Mavelli F, Curri Ml, (in press), DPD simulations of PMMA-Oleic acid mixture behaviour in organic capped nanoparticle based polymer nanocomposites, Macromol. SymposiaPiotto S, Concilio S, Iannelli P, Mavelli F, (in press), Computer simulations of natural and synthetic polymers in confined systems, Macromol. SymposiaPiotto S, Concilio S, Iannelli P, Mavelli F, (2008) DDFT Simulations of the Assembly of Block Copolymers in Confined Systems, IV INTERNATIONAL CONFERENCE TIMES OF POLYMERS (TOP) AND COMPOSITES. AIP Conference Proceedings, Volume 1042, pp. 44-45.Bianchino E, Piotto S, Concilio S, Sciancalepore C, Curri Ml, Agostiano A, Striccoli M, Mavelli F, (2008) Investigation of morphology of nanocrystal based nanocomposites. Theoretical and computational analysis, IV INTERNATIONAL CONFERENCE TIMES OF POLYMERS (TOP) AND COMPOSITES. AIP Conference Proceedings, Volume 1042, pp. 261-262Urbani P., Ramunno A., Filosa R., Pinto A., Popolo A., Bianchino E., Piotto S., Saturnino C., De Prisco R., Nicolaus B., Tommonaro G., “Antioxidant Activity of Diphenylpropionamide Derivatives: Synthesis, Biological Evaluation and Computational Analysis” Molecules2008, 13, 749-761 Piotto, S., Bianchino, E., “QSAR analysis on antimicrobial peptides”, Chem. Phys. Lipids (2007); 149, 87Vigh L, Torok Z, Balogh G, Glatz A, Piotto S, Horvath I., “Membrane-regulated stress response: a theoretical and practical approach”, Adv Exp Med Biol.2007; 594: 114-31Piotto, S., Concilio, S., Iannelli, P., “Modelling of lipid membranes and membrane interacting compounds”, Chem. Phys. Lipids, (2006), 143(1-2), 62Vigh,L., Balogh,G., Török, Z., Piotto, S. & Horváth, I. “A practical and theoretical approach to membrane-regulated stress response”, in “Molecular aspects of the stress response: chaperones, membranes and networks”, Csermely, P. & Vigh, L. , Eds., (2006) Georgetown, TX, Landes Bioscience.F. Mavelli, S. Piotto, Stochastic simulations of homogeneous chemically reacting systems, Journal of Molecular Structure: THEOCHEM 771 (2006) 55–64V. Bugatti, S. Concilio, P. Iannelli, S. Piotto, S. Bellone, H.C. Neitzert, L. Ferrara, A. Rubino, P. Vacca, D. Della Sala, Synthesis and characterization of new electroluminescent molecules containing carbazole and oxadiazole units, Synt. Metals, (2006), 156, 13L. Vigh, J. Harwood, S. Piotto et al., The significance of lipid composition for membrane activity: new concepts and ways of assessing function, Prog Lipid Res. 2005Sep;44(5):303-44G. Caracciolo, S. Piotto, C. Bombelli, G. Mancini, R. Caminiti, Segregation and phase transition in mixed lipid films, Langmuir, (2005), 21, 9137-9142S. Piotto, R. Nesper, CURVIS: a program to study and analyze crystallographic structures and phase transitions, J. Appl. Cryst., (2005), 38, 223-227.D. Acierno, E. Amendola, V. Bugatti, S. Concilio, L. Giorgini, P. Iannelli, S.P. Piotto, Synthesis and Characterization of Segmented Liquid Crystalline Polymers with the Azo Group in the Main Chain. Macromolecules (2004), 37(17), 6418-6423.S.P. Piotto, F. Mavelli, Monte Carlo simulations of vesicles and fluid membranes transformations, Origins Life Evol. Biosph., (2004), 34, 225-235S.P. Piotto, Lipid aggregates inducing symmetry breaking in prebiotic polymerizations, Origins Life Evol. Biosph., (2004), 34, 123-132A. Zürn, S. Piotto, R. Nesper, Teaching Chemistry: The Challenge to Visually Communicate Complex Systems, E-Learn 2003AACE, (2003), 150-153S. Piotto, A. Zürn, R. Nesper, Novel tools for combining research and teaching: inorganic and structural chemistry, E-Learn 2003AACE, (2003), 2372-2376M.B. Nielsen, J-P. Gisselbrecht, N. Thorup, S.P. Piotto, C. Boudon, M. Gross, Synthesis and characterisation of alkene-extended tetrathiafulvalenes with lateral alkyne appendages, Tetrahedron Letters, (2003), 40, 6721- 6723S. Concilio, I. Biaggio, P. Günter, S.P. Piotto, M. J. Edelmann, J.-M. Raimundo, F. Diederich, Third order nonlinear optical properties of in-backbone substituted Oligo(triacetylene) Chromophores, J. Opt. Soc. Am. B, (2003), 20 (8), 1656-1660S.P. Piotto, A. Zuern, W. Uhlig, C. Mensing, B. Ruettiman, R. Nesper, New media for teaching and communicating inorganic chemistry, Chimia (2003), 57, 94-98 A. Zuern, S.P. Piotto, C. Mensing, B. Ruettiman, W. Uhlig, R. Nesper, New media for teaching inorganic chemistry, Chimia (2002), 56, 7/8, 406S.P. Piotto, A. Zuern, R. Nesper, CURVIS – a computer program to analyze phase transitions, Chimia (2002), 56, 7/8, 349D. Acierno, S. Concilio, A. Diodati, P. Iannelli, S.P. Piotto, P. Scarfato, Synthesis and liquid crystalline properties of low molecular mass compounds containing the 1,4-bis(5-phenyl-1,3,4-oxadiazolyl)benzene unit. Liquid Crystals (2002), 29(11), 1383-1392M.B. Nielsen, N.F. Utesch, N.N.P. Moonen, C. Boudon, J-P. Gisselbrecht, S Concilio, S.P. Piotto, P. Seiler, P. Günter, M. Gross, F. Diederich,, Novel Extended Tetrathiafulvalenes Based on Acetylenic Spacers: Synthesis and Electronic Properties, Chem. Eur. J. (2002), 8-16S.P. Piotto: Novel mathematical description of surfactants macroaggregates. Coll. Surf, A (2001), 177, 3-21.S.P. Piotto, P.L. Luisi, L. Morettini: Origin of Life. Edited by Vismedia, Zürich; (2000). (scientific movie)S.P. Piotto, Diss. Naturwiss. ETH Zürich, Nr. 13953, (2000)
- 42. CCB – ComputationalChemistry and Biologygroup