Publications
PREPRINTS
126. M. Cioni, M. Delle Piane, D. Polino, D. Rapetti, M. Crippa, E. Arslan Irmak, S. Van Aert, S. Bals and G. M. Pavan*
“Sampling real-time atomic dynamics in metal nanoparticles by combining experiments, simulations, and machine learning”
ChemRxiv 2023, DOI:10.26434/chemrxiv-2023-fx3g2 [GitHub]
2023
125. M. Perrone, R. Capelli, C. Empereur-mot, A. Hassanali and G. M. Pavan*
“Lessons learned from multiobjective automatic optimizations of classical three-site rigid water models using microscopic and macroscopic target experimental observables”
J. Chem. Eng. Data 2023, DOI:10.1021/acs.jced.3c00538 [Zenodo]
124. M. Crippa, A. Cardellini, M. Cioni, G. Csányi and G. M. Pavan*
“Machine learning of microscopic structure-dynamics relationships in complex molecular systems”
Mach. learn.: sci. technol. 2023, 4, 045044 [Zenodo]
123. I. Insua, A. Cardellini, S. Díaz, J. Bergueiro, R. Capelli, G. M. Pavan* and J. Montenegro
“Self-assembly of cyclic peptide monolayers by hydrophobic supramolecular hinges”
Chem. Sci. 2023, DOI:10.1039/D3SC03930G [Zenodo]
122. A. Tarzia*, E. H. Wolpert, K. E. Jelfs and G. M. Pavan*
“Systematic exploration of accessible topologies of cage molecules via minimalistic models”
Chem. Sci. 2023, 14, 12506-12517 [Zenodo]
121. A. Reja, S. Pal, K. Mahato, B. Saha, M. Delle Piane, G. M. Pavan and D. Das
“Emergence of photomodulated protometabolism by short peptide-based assemblies”
J. Am. Chem. Soc. 2023, 145, 21114–21121 [Zenodo]
120. F. M. Steudel, E. Ubasart, L. Leanza, M. Pujals, T. Parella, G. M. Pavan*, X. Ribas and M. von Delius
“Synthesis of C60/[10]CPP-catenanes by regioselective, nanocapsule-templated bingel bis-addition”
Angew. Chem. Int. Ed. 2023, e202309393 [Zenodo]
119. M. Crippa, A. Cardellini, C. Caruso and G. M. Pavan*
“Detecting dynamic domains and local fluctuations in complex molecular systems via timelapse neighbors shuffling”
Proc. Natl. Acad. Sci. USA 2023, 120, e2300565120 [Zenodo]
118. D. Rapetti, M. Delle Piane, M. Cioni, D. Polino, R. Ferrando and G. M. Pavan*
“Machine learning of atomic dynamics and statistical surface identities in gold nanoparticles”
Commun. Chem. 2023, 6, 143 [Zenodo]
117. C. Empereur-mot*, K. B. Pedersen, R. Capelli, M. Crippa, C. Caruso, M. Perrone, P. C. T. Souza, S. J. Marrink and G. M. Pavan*
“Automatic optimization of lipid models in the Martini force field using SwarmCG“
J. Chem. Inf. Model. 2023, 63, 3827–3838 [Zenodo]
116. C. Caruso, A. Cardellini, M. Crippa, D. Rapetti and G. M. Pavan*
“TimeSOAP: tracking high-dimensional fluctuations in complex molecular systems via time-variations of SOAP spectra”
J. Chem. Phys. 2023, 158, 214302 [Zenodo]
115. L. Leanza, C. Perego, L. Pesce, M. von Delius, M. Salvalaglio and G. M. Pavan*
“Into the dynamics of rotaxanes at atomistic resolution”
Chem. Sci. 2023, 14, 6716-6729 [Zenodo] [Plumed-Nest]
114. C. Lionello, C. Perego and G. M. Pavan*
“Emerging semiconductive properties in dynamically-diverse ion-nanoparticle superlattices”
Chimia 2023, 77, 257
113. M. Cioni, D. Polino, D. Rapetti, L. Pesce, M. Delle Piane and G. M. Pavan*
“Innate dynamics and identity crisis of a metal surface unveiled by machine learning of atomic environments”
J. Chem Phys. 2023, 158, 124701 [Zenodo]
112. A. Cardellini, M. Crippa, C. Lionello, S. P. Afrose, D. Das and G. M. Pavan*
“Unsupervised data-driven reconstruction of molecular motifs in simple to complex dynamic micelles”
J. Phys. Chem. B 2023, 127, 2595–2608 [Zenodo]
111. W. Xue, L. Pesce, A. Bellamkonda, T. K. Ronson, K. Wu, D. Zhang, N. Vanthuyne, T. Brotin, A. Martinez, G. M. Pavan* and J. R. Nitschke
“Subtle stereochemical effects influence binding and purification abilities of an FeII4L4 cage”
J. Am. Chem. Soc. 2023, 145, 5570–5577 [Zenodo]
110. A. J. Menke, C. J. Gloor, L. E. Claton, M. A. Mekhail, H. Pan, M. D. Stewart, K. N. Green, J. H. Reibenspies, G. M. Pavan, R. Capelli and E. E. Simanek
“A model for the rapid assessment of solution structures for 24-atom macrocycles: the impact of β-branched amino acids on conformation”
J. Org. Chem. 2023, 88, 2692–2702
109. C. Lionello, C. Perego, A. Gardin, R. Klajn and G. M. Pavan*
“Supramolecular semiconductivity through emerging ionic gates in ion-nanoparticle superlattices”
ACS Nano 2023, 17, 275-287 [Zenodo]
2022
108. M. Becchi, R. Capelli, C. Perego, G. M. Pavan* and C. Micheletti
“Density-tunable pathway complexity in a minimalistic self-assembly model”
Soft Matter 2022, 18, 8106-8116 [Zenodo]
107. N. Uchida, A. Kohata, K. Okuro, A. Cardellini, C. Lionello, E. A. Zizzi, M. A. Deriu, G. M. Pavan, M. Tomishige, T. Hikima and T. Aida
“Reconstitution of microtubule into GTP-responsive nanocapsules”
Nature Commun. 2022, 13, 5424 [Zenodo]
106. M. Delle Piane, L. Pesce, M. Cioni and G. M. Pavan*
“Reconstructing reactivity in dynamic host-guest systems at atomistic resolution: amide hydrolysis under confinement in the cavity of a coordination Cage”
Chem. Sci. 2022, 13, 11232-11245 [Zenodo]
105. R. Capelli, A. J. Menke, H. Pan, B. G. Janesko, E. E. Simanek and G. M. Pavan*
“Well-tempered metadynamics simulations predict the structural and dynamic properties of a chiral 24-atom macrocycle in solution”
ACS Omega 2022, 7, 30291–30296 [Zenodo]
104. A. Gardin, C. Perego, G. Doni and G. M. Pavan*
“Classifying soft self-assembled materials via unsupervised machine learning of defects”
Commun. Chem. 2022, 5, 82 [Zenodo]
103. R. Capelli*, F. Muniz-Miranda and G. M. Pavan*
“Ephemeral ice-like local environments in classical rigid models of liquid water”
J. Chem. Phys. 2022, 156, 214503 [Zenodo]
102. M. Crippa, C. Perego, A. L. de Marco and G. M. Pavan*
“Molecular communications in complex systems of dynamic supramolecular polymers”
Nature Commun. 2022, 13, 2162 [Zenodo]
101. K. Koner , S. Karak , S. Kandambeth , S. Karak *, N. Thomas , L. Leanza, C. Perego, L. Pesce, R. Capelli, M. Moun, M. Bhakar, T. G. Ajithkumar, G. M. Pavan* and R. Banerjee*
“Porous covalent organic nanotubes and their assembly in loops and toroids”
Nature Chem. 2022, 14, 507-514 [Zenodo]
100. C. Empereur-mot*, R. Capelli, M. Perrone, C. Caruso, G. Doni and G. M. Pavan*
“Automatic multi-objective optimization of coarse-grained lipid force fields using SwarmCG“
J. Chem. Phys. 2022, 156, 024801 [Zenodo]
99. E. Weyandt, L. Leanza, R. Capelli, G. M. Pavan, G. Vantomme and E. W. Meijer
“Controlling the length of porphyrin supramolecular polymers via coupled equilibria and dilutioninduced supramolecular polymerization”
Nature Commun. 2022, 13, 248 [Zenodo]
2021
98. K. Tashiro, K. Katayama, K. Tamaki, L. Pesce, N. Shimizu, H. Takagi, R. Haruki, M. J. Hollamby, G. M. Pavan* and S. Yagai*
“Non-uniform photoinduced unfolding of supramolecular polymers leading to topological block nanofibers”
Angew. Chem. Int. Ed. 2021, 60, 26986-26993 [Zenodo]
97. C. Lionello, A. Gardin, A. Cardellini, D. Bochicchio, M. Shivrayan, A. Fernandez, S. Thayumanavan and G. M. Pavan*
“Toward chemotactic supramolecular nanoparticles: From autonomous surface motion following specific chemical gradients to multivalency-controlled disassembly”
ACS Nano 2021, 15, 16149–16161 [Zenodo]
96. T. Bian, A. Gardin, J. Gemen, L. Houben, C. Perego, B. Lee, N. Elad, Z. Chu, G. M. Pavan and R. Klajn
“Electrostatic co-assembly of nanoparticles with oppositely charged small molecules into static and dynamic superstructures”
Nature Chem. 2021, 13, 940–949 [Zenodo]
95. A. L. de Marco, D. Bochicchio, A. Gardin, G. Doni and G. M. Pavan*
“Controlling exchange pathways in dynamic supramolecular polymers by controlling defects”
ACS Nano 2021, 15, 14229–14241 [Zenodo]
94. R. Capelli*, A. Gardin, C. Empereur-mot, G. Doni and G. M. Pavan*
“A data-driven dimensionality reduction approach to compare and classify lipid force fields”
J. Phys. Chem. B 2021, 125, 7785-7796 [Zenodo]
93. H. Liu, C. Lionello, J. Westley, A. Cardellini, U. Huynh, G. M. Pavan* and S. Thayumanavan*
“Understanding functional group and assembly dynamics in temperature responsive systems leads to design principles for enzyme responsive assemblies”
Nanoscale 2021, 13, 11568-11575 [Zenodo]
92. O. Shyshov, S. Vadakket Haridas, L. Pesce, H. Qi, A. Gardin, D. Bochicchio, U. Kaiser, G. M. Pavan* and M. von Delius*
“Living supramolecular polymerization of fluorinated cyclohexanes”
Nature Commun. 2021, 12, 3134 [Zenodo]
91. C. Perego, L. Pesce, R. Capelli, S. J. George and G. M. Pavan*
“Multiscale molecular modelling of ATP-fueled supramolecular polymerisation and depolymerisation”
Chem. Systems Chem. 2021, 3, e2000038 [Zenodo]
90. G. Moreno-Alcántar, A. Aliprandi*, R. Rouquette, L. Pesce, K. Wurst, C. Perego, P. Brüggeller, G. M. Pavan* and L. De Cola*
“Solvent‐driven supramolecular wrapping of self‐assembled structures”
Angew. Chem. Int. Ed. 2021, 60, 5407-5413 [Zenodo]
89. M. Gerth, J. A. Berrocal, D. Bochicchio, G. M. Pavan and I. K. Voets
“Discordant supramolecular fibres reversibly depolymerised by temperature and light”
Chem. Eur. J. 2021, 27, 1829-1838
2020
88. C. Empereur-Mot*, L. Pesce, G. Doni, D. Bochicchio, R. Capelli, C. Perego and G. M. Pavan*
“Swarm-CG: Automatic parametrization of bonded terms in MARTINI-based coarse-grained models of simple to complex molecules via fuzzy self-tuning Particle Swarm Optimization”
ACS Omega 2020, 5, 32823–32843 [Zenodo]
87. C. Lochenie, A. Insuasty, T. Battisti, L. Pesce, A. Gardin, C. Perego, M. Dentinger, D. Wang, G. M. Pavan*, A. Aliprandi* and L. De Cola*
“Solvent-driven chirality for luminescent self- assembled structures: experiments and theory”
Nanoscale 2020, 12, 21359-21367 [Zenodo]
86. S. Varela-Aramburu, G. Morgese, L. Su, S. M. C. Schoenmakers, M. Perrone, L. Leanza, C. Perego, G. M. Pavan*, A. R. A. Palmans* and E. W. Meijer*
“Exploring the potential of benzene-1,3,5-tricarboxamide supramolecular polymers as biomaterials”
Biomacromolecules 2020, 21, 4105–4115 [Zenodo]
85. C. Perego and G.M. Pavan*
“Understanding the dynamics of supramolecular polymers.”
Chimia 2020, 74, 734
84. M. Canton, A. B. Grommet, L. Pesce, J. Gemen, S. Li, Y. Diskin-Posner, A. Credi, G. M. Pavan, J. Andréasson and R. Klajn
“Improving fatigue resistance of dihydropyrene by encapsulation within a coordination cage”
J. Am. Chem. Soc. 2020, 142, 14557–14565 [Zenodo]
83. S. Datta, Y. Kato, S. Higashiharaguchi, K. Aratsu, A. Isobe, T. Saito, D. D. Prabhu, Y. Kitamoto, M. J. Hollamby, A. J. Smith, R. Dalgliesh, N. Mahmoudi, L. Pesce, C. Perego, G. M. Pavan and S. Yagai
“Self-assembled poly-catenanes from supramolecular toroidal building blocks”
Nature 2020, 583, 400–405 [Zenodo]
82. A. Sarkar, T. Behera, R. Sasmal, R. Capelli, C. Empereur-Mot, J. Mahato, S. S. Agasti*, G. M. Pavan*, A. Chowdhury* and S. J. George*
“Cooperative supramolecular block copolymerization for the synthesis of functional axial organic heterostructures”
J. Am. Chem. Soc. 2020, 142, 11528–11539 [Zenodo]
81. L. Pesce, C. Perego, A. Grommet, R. Klajn and G. M. Pavan*
“Molecular factors controlling the isomerization of azobenzenes in the cavity of a flexible coordination cage”
J. Am. Chem. Soc. 2020, 142, 9792–9802 [Zenodo]
80. A. Sarkar, R. Sasmal, C. Empereur-mot, D. Bochicchio, S. V. K. Kompella, K. Sharma, S. Dhiman, B. Sundaram*, S. S. Agasti*, G. M. Pavan* and S. J. George*
“Self-sorted, random and block supramolecular co-polymers via sequence controlled, multicomponent self-assembly”
J. Am. Chem. Soc. 2020, 142, 7606-7617 [Zenodo]
79. C. Franco, D. Rodríguez-San-Miguel, A. Sorrenti, S. Sevim, R. Pons, A. E. Platero-Prats, M. Pavlovic, I. Szilagyi, M. L. Ruiz Gonzalez, J. M. González-Calbet, D. Bochicchio, L. Pesce, G. M. Pavan, I. Imaz, M. Cano-Sarabia, D. Maspoch, S. Pané, A. de Mello, F. Zamora* and J. Puigmartí-Luis
“Biomimetic synthesis of sub-20 nm covalent organic frameworks in water”
J. Am. Chem. Soc. 2020, 142, 3540-3547
78. P. Gasparotto*, D. Bochicchio, M. Ceriotti* and G. M. Pavan*.
“Identifying and tracking defects in dynamic supramolecular polymers”
J. Phys. Chem. B 2020, 124, 589-599
2019
77. K. Dutta, D. Bochicchio, A. E. Ribbe, D. Alfandari, J. Mager, G. M. Pavan and S. Thayumanavan
“Symbiotic self-assembly strategy toward lipid-encased cross-linked polymer nanoparticles for efficient gene silencing”
ACS Appl. Mater. Interfaces 2019, 11, 24971-24983
76. R. P. M. Lafleur, S. M. C. Schoenmakers, P. Madhikar, D. Bochicchio, B. Baumeier, A. R. A. Palmans, G. M. Pavan and E. W. Meijer
“Insights into the kinetics of supramolecular comonomer incorporation in water”
Macromolecules 2019, 52, 3049-3055
75. D. Bochicchio, S. Kwangmettatam, T. Kudernac and G. M. Pavan*.
“How defects control the out-of-equilibrium dissipative evolution of a supramolecular tubule”
ACS Nano 2019, 13, 4322-4334
2018
74. S. M. C. Schoenmakers, C. M. A. Leenders, R. P. M. Lafleur, X. Lou, E. W. Meijer*, G. M. Pavan* and A. R. A. Palmans*
“Impact of the water-compatible periphery on the dynamic and structural properties of benzene-1,3,5-tricarboxamide based amphiphiles”.
Chem. Commun. 2018, 54, 11128-11131
73. S. H. Jung, D. Bochicchio, G. M. Pavan*, M. Tacheuchi* and K. Sugiyasu*
“A block supramolecular polymer and its kinetically enhanced stability”.
J. Am. Chem. Soc. 2018, 140, 10570-10577
72. N. K. Beyeh, Nonappa, V. Liljestrom, J. Mikkila, A. Korpi, D. Bochicchio, G. M. Pavan, O. Ikkala, R. H. A. Ras and M. A. Kostiainen
“Crystalline cyclophane-protein cage frameworks”.
ACS Nano 2018, 12, 8029-8036
71. R. P. M. Lafleur, X. Lou, G. M. Pavan, A. R. A. Palmans and E. W. Meijer
“Consequences of a cosolvent on the structure and molecular dynamics of supramolecular polymers in water”.
Chem. Sci. 2018, 9, 6199-6209
70. S. Otake, K. Okuro, D. Bochicchio, G. M. Pavan and T. Aida
“Nitrobenzoxadiazole-appended cell membrane modifiers for efficient optoporation with non-coherent light”.
Bioconjugate Chem. 2018, 29, 2068-2073
69. B. Thota, X. Lou, D. Bochicchio, T. F. E. Paffen, R. P. M. Lafleur, J. L. J. van Dongen, R. Haag, G. M. Pavan, A. R. A. Palmans and E. W. Meijer
“Supramolecular copolymerization as a strategy to control the stability of self-assembled nanofibers”.
Angew. Chem. Int. Ed. 2018, 57, 6843-6847
68. D. Bochicchio and G. M. Pavan*
“Accelerated atomistic simulations of a supramolecular polymer in water”.
arXiv 2018, arXiv:1803.10491
67. A. Torchi, D. Bochicchio and G. M. Pavan*
“How the dynamics of a supramolecular polymer determines its dynamic adaptivity and stimuli-responsiveness – Structure-dynamics-property relationships from coarse-grained simulations”.
J. Phys. Chem. B 2018, 122, 4169-4178
66. N. Munoz Casellas, S. Pujal, D. Bochicchio, G. M. Pavan, T. Torres, L. Albertazzi and M. Garcia-Iglesias
“From isodesmic to highly cooperative: Reverting supramolecular polymerization mechanism in water by fine monomer design”.
Chem. Commun. 2018, 54, 4112-4115
65. M. Hayder, M: Garzoni, D. Bochicchio, A.-M. Caminade, F. Couderc, V. Ong-Meang, J.-L. Davignon, C. O. Turrin*, G. M. Pavan* and R. Poupot*
“Three-dimensional directionality is a pivotal structural feature for the bioactivity of azabisphosphonate-capped Poly(PhosphorHydrazone) nanodrug dendrimers”.
Biomacromolecules 2018, 19, 712-720
64. D. Bochicchio and G. M. Pavan*
“Molecular modeling of supramolecular polymers”.
Adv. Phys. X 2018, 3, 1436408
2017
63. J. W. Fredy, A. Mendez-Ardoy, S. Kwangmettatam, D. Bochicchio, B. Matt, M. C. A. Stuart, J. Huskens, N. Katsonis, G. M. Pavan* and T. Kudernac
“Molecular photoswitches mediating the strain-driven disassembly of supramolecular tubules”.
Proc. Natl. Acad. Sci. USA 2017, 114, 11850-11855
62. D. Bochicchio, M. Salvalaglio and G. M. Pavan*
“Into the dynamics of a supramolecular polymer at submolecular resolution”.
Nature Commun. 2017, 8, 147
61. D. Bochicchio and G. M. Pavan*
“Effect of concentration on the supramolecular polymerization mechanism via implicit-solvent coarse-grained simulations of water-soluble 1,3,5-benzenetricarboxamide”.
J. Phys. Chem. Lett. 2017, 8, 3813-3819
60. C. Rotella, G. Doni, A. Bosco, M. Castronovo, A. De Vita, L. Casalis, G. M. Pavan* and P. Parisse*
“Site accessibility tailors DNA cleavage by restriction enzymes in DNA confined monolayers”.
Nanoscale 2017, 9, 6399-6405
59. J. Zhuang, M. Garzoni, D. Amado Torres, A. Poe, G. M. Pavan and S. Thayumanavan
“Programmable nanoassemblies from non-assembling homopolymers using ad hoc electrostatic interactions”.
Angew. Chem. Int. Ed. 2017, 56, 4145-4149 (Hot Paper)
58. R. Sangram, A. E. Enciso, G. M. Pavan*, C. Lee, A. Yepremyan, D. A. Tomalia, E. E. Simanek* and Z. K. Gryczynski*
“Intrinsic fluorescence of triazine dendrimers provides a new approach to study dendrimer structure and conformational dynamics”.
J. Phys. Chem. C 2017, 121, 6946-6954
57. A. E. Enciso, G. Doni, R. Nifosi, F. Palazzesi, R. Gonzalez Rodriguez, A. E. Ellsworth, J. L. Coffer, A. Walker, G. M. Pavan, A. A. Mohamed and E. E. Simanek
“Facile synthesis of stable, water soluble, dendron-coated gold nanoparticles”.
Nanoscale 2017, 9, 3128-3132
56. D. Bochicchio and G. M. Pavan*
“From cooperative self-assembly to water-soluble supramolecular polymers using coarse-grained simulations”.
ACS Nano 2017, 11, 1000-1011
2016
55. M. Garzoni, M. B. Baker, C. M. A. Leenders, I. K. Voets, L. Albertazzi, A. R. A. Palmans, E. W. Meijer
and G. M. Pavan*
“Effect of H-Bonding on order amplification in the growth of a supramolecular polymer in water”.
J. Am. Chem. Soc. 2016, 138, 13985-13995
54. M. Garzoni and G. M. Pavan*
“Molecular modeling of dendrimers”.
in “Dendrimers in Nanomedicine”, Pan Stanford, 2015, 353, DOI:10.4032/9789814745505
53. V. Astachov, M. Garzoni, A. Danani, K.-L. Choy, G. M. Pavan* and A. Fahmi*
“In situ functionalization of self-assembled dendrimer nanofibers with cadmium sulfide quantum dots through simple ionic-substitution”.
New J. Chem. 2016, 40, 6325-6331
52. T. C. Shiao, R. Rej, M. Rose, G. M. Pavan and R. Roy
“Synthesis of dense and chiral dendritic polyols using glyconanosynthon scaffolds”.
Molecules 2016, 21, 448-463
51. O. Munkhbat, M. Garzoni, K. R. Raghupathi, G. M. Pavan* and S. Thayumanavan*
“Role of aromatic interactions in temperature-sensitive amphiphilic supramolecular assemblies”.
Langmuir 2016, 32, 2874-2881
50. R. Sharma, I. Zhang, T. C. Shiao, G. M. Pavan, D. Maysinger and R. Roy
“Low generation polyamine dendrimers bearing flexible tetraethylene glycol as nanocarriers for plasmids and siRNA”.
Nanoscale 2016, 8, 5106-5119
49. M. Pepmayer, C. A. Vuilleumier, G. M. Pavan, K. O. Zhurov and K. Severin
“Molecularly defined nanostructures based on a novel AAA-DDD triple hydrogen-bonding motif”.
Angew. Chem. Int. Ed. 2016, 55, 1685-1689
2015
48. A. M. Caminade*, S. Fruchon, C. O. Turrin, M. Poupot, A. Ouali, A. Maraval, M. Garzoni, M. Maly, V. Furer, V. Kovalenko, J. P. Majoral, G. M. Pavan* and R. Poupot*
“The key role of the scaffold on the efficiency of dendrimer nanodrugs”.
Nature Commun. 2015, 6, 7722
47. J. Ledall, S. Fruchon, M. Garzoni, G. M. Pavan, A. M. Caminade, C. O. Turrin, M. Blanzat and R. Poupot
“Interaction studies reveal specific recognition of an anti-inflammatory polyphosphorhydrazone dendrimer by human monocytes”.
Nanoscale 2015, 7, 1762-17684
46. M. B. Baker, L. Albertazzi, I. K. Voets, C. M. A. Leenders, A. R. A. Palmans, G. M. Pavan* and E. W. Meijer*
“Consequences of chirality on the dynamics of a water-soluble supramolecular polymer”.
Nature Commun. 2015, 6, 6234
45. M. R. Molla, P. Rangadurai, G. M. Pavan* and S. Thayumanavan*
“Experimental and Theoretical Investigations in Stimuli Responsive Dendrimer-based Assemblies”.
Nanoscale 2015, 7, 3817-3837
44. A. Hameau, S. Fruchon, C. Bijani, A. Barducci, M. Blanzat, R. Poupot, G. M. Pavan, A. M. Caminade and C. O. Turrin
“Theoretical and experimental characterization of amino-PEG-phosphonate-terminated Polyphosphorhydrazone dendrimers: Influence of size and PEG capping on cytotoxicity profiles”.
J. Polym. Sci. A 2015, 53, 761-774
43. A. E. Enciso, M. Garzoni, G. M. Pavan and E. E. Simanek
“Influence of linker groups on the solubility of triazine dendrimers”.
New J. Chem. 2015, 39, 1247-1252
42. E. Beltran, M. Garzoni, B. Feringan, A. Vancheri, J. Barbera, J. L. Serrano, G. M. Pavan*, R. Gimenez* and T. Sierra*
“Self-organization of star-shaped columnar liquid crystals with a coaxial nanophase segregation revealed by a combined experimental and simulation approach”.
Chem. Commun. 2015, 51, 1811-1814
2014
41. G. M. Pavan*
“Modeling the interaction between dendrimers and nucleic acids – a molecular perspective through hierarchical scales”.
Chem. Med. Chem. 2014, 9, 2623-2631
40. D. Amado Torres, M. Garzoni, A. V. Subrahmanyam, G. M. Pavan* and S. Thayumanavan*
“Protein-triggered supramolecular disassembly: insights based on variations in ligand location in amphiphilic dendrons”.
J. Am. Chem. Soc. 2014, 136, 5385-5399
39. M. Garzoni, K. Okuro, N. Ishii, T. Aida and G. M. Pavan*
“Structure and shape effects of molecular glue on supramolecular tubulin assemblies”.
ACS Nano 2014, 8, 904-914
2013
38. G. Doni, M. D. Nkoua Ngavouka, A. Barducci, P. Parisse, A. De Vita, G. Scoles, L. Casalis and G. M. Pavan*.
“Structural and energetic basis for hybridization limits in high-density DNA monolayers”.
Nanoscale 2013, 5, 9988-9993
37. C. Lee, S.-T. Lo, J. Lim, V. C. P. da Costa, S. Ramezani, O. K. Oz, G. M. Pavan, O. Annunziata, X. Sun and E. E. Simanek
“Design, synthesis and biological assessment of a triazine dendrimer with approximately 16 paclitaxel groups and 8 PEG groups”.
Mol. Pharmaceutics 2013, 10, 4452-4461
36. E. E. Simanek, A. E. Enciso and G. M. Pavan*
“Computational design principles for the discovery of bioactive dendrimers: [s]-triazines and other examples”.
Exp. Opin. Drug Discov. 2013, 8, 1057-1069
35. J. Lim, M. A. Kostiainen, J. Maly, V. C. P. da Costa, O. Annunziata, G. M. Pavan and E. E. Simanek
“Synthesis of large dendrimers with the dimensions of small viruses”.
J. Am. Chem. Soc. 2013, 135, 4660-4663
34. A. Fahmi, D. Appelhans, A. Danani, G. M. Pavan and B. Voit
“Dendrimer-based hybrid fibers as potential platform for 1D objects in nanotechnology”,
RCS eBook “Dendrimers in Biomedical Applications” 2013, 14-29, DOI: 10.1039/9781849737296-00134
33. F. C. Perez-Martinez, A. V. Ocana, G. M. Pavan, A. Danani and V. Cena
“Dendrimers as vectors for small interfering RNA transfection in the nervous system”
RCS eBook “Dendrimers in Biomedical Applications” 2013, 134-147, DOI: 10.1039/9781849737296-00134
32. A. O. Kasimova, G. M. Pavan, A. Danani, K. Mondon, A. Cristiani, L. Scapozza, R. Gurny and M. Moeller
“Validation of a novel molecular dynamics simulation approach for lipophilic drug incorporation into polymer micelles”.
Chimia 2013, 67, 87
31. G. M. Pavan*, A. Barducci*, L. Albertazzi and M. Parrinello
“Combining metadynamics simulation and experiments to characterize dendrimers in solution”.
Soft Matter 2013, 9, 2593-2597
2012
30. M. Garzoni, N. Cheval, A. Fahmi*, A. Danani and G. M. Pavan*
“Ion-selective controlled assembly of dendrimer-based functional nanofibers and their ionic-competitive disassemby”.
J. Am. Chem. Soc. 2012, 134, 3349-3357
29. L. Albertazzi, F. M. Mickler, G. M. Pavan, F. Salomone, G. Bardi, M. Panniello, E. Amir, T. Kang, K. L. Killops, C. Brauchle, R. J. Amir and C. J. Hawker
“Enhanced bioactivity of internally functionalized cationic dendrimers with PEG cores”.
Biomacromolecules 2012, 13, 4089-4097
28. M. Zheng, G. M. Pavan, M. Neeb, A. K. Schaper, A. Danani, G. Klebe, O. M. Merkel and T. Kissel
“Targeting the blind spot of polycationic nanocarrier-based siRNA delivery”.
ACS Nano 2012, 6, 9447-9454
27. J. Lim, B. Turkbey, M. Bernardo, L. H. Bryant Jr., M. Garzoni, G. M. Pavan, T. Nakajima, P. L. Choyke, E. E. Simanek and H. Kobayashi
“Gadolinium MRI contrast agents based on triazine dendrimers; relaxivity and in vivo pharmacokinetics”.
Bioconjugate Chem. 2012, 23, 2291-2299
26. G. M. Pavan, S. Monteagudo, J. Guerra, B. Carrion, V. Ocana, J. Rodriguez-Lopez, A. Danani, F. C. Perez-Martinez and V. Cena
“Role of generation, architecture, pH and ionic strength on successful siRNA delivery and transfection by hybrid PPV-PAMAM dendrimers”.
Curr. Med. Chem. 2012, 19, 4929-4941
25. A. O. Kasimova, G. M. Pavan, A. Danani, K. Mondon, A. Cristiani, L. Scapozza, R. Gurny and M. Moeller
“Validation of a novel molecular dynamics simulation approach for lipophilic drug incorporation into polymer micelles”.
J. Phys. Chem. B 2012, 116, 4338-4345
24. J. Lim, S.-T. Lo, S. Hill, G. M. Pavan*, X. Sun* and E. E. Simanek*
“Antitumor activity and molecular dynamics simulations of pacitaxel-laden triazine dendrimers”.
Mol. Pharmaceutics 2012, 9, 404-412
23. J. Lim, G. M. Pavan, O. Annunziata and E. E. Simanek
“Experimental and computational evidence for an inversion in guest capacity in high generation triazine dendrimer hosts”.
J. Am. Chem. Soc. 2012, 134, 1942-1945
22. G. M. Pavan* and A. Danani.
“Dendrimers and dendrons for siRNA binding: computational insights”.
J. Drug Deliv. Sci. Technol. 2012, 22, 83-89 [Copy on Request]
2011
21. G. Doni, M. A. Kostiainen, A. Danani and G. M. Pavan*.
“Generation-dependent molecular recognition controls self-assembly in supramolecular dendron-virus complexes”.
Nano Lett. 2011, 11, 723-728
20. L. Albertazzi, M. Brondi, G. M. Pavan, S. Sulis Sato, G. Signore, B. Storti, G. M. Ratto and F. Beltram
“Dendrimer-based fluorescent indicators: in vitro and in vivo applications”.
PLoS ONE 2011, 6, e28450
19. G. M. Pavan* and A. Danani
“Supporting the design of efficient DNA and siRNA nano-carriers with molecular modeling”.
Curr. Drug Discov. Tech. 2011, 8, 314-328 [Copy on Request]
18. M. Shema-Mizrachi, G. M. Pavan, E. Levin, A. Danani and N. G. Lemcoff
“Catalytic chameleon dendrimers”.
J. Am. Chem. Soc. 2011, 133, 14359-14367
17. G. M. Pavan*, M. A. Kostiainen and A. Danani
“Protein-dendron conjugates for DNA binding: understanding the effect of the protein core on multivalency”.
RSC Adv. 2011, 1, 1677-1681
16. L. B. Jensen, G. M. Pavan, M. R. Kasimova, S. Rutherford, A. Danani, H. M. Nielsen and C. Foged
“Elucidating the molecular mechanism of PAMAM-siRNA dendriplex self-assembly: effect of dendrimer charge density”.
Int. J. Pharm. 2011, 416, 410-418
15. O. M. Merkel, M. Zheng, M. A. Mintzer, G. M. Pavan, D. Librizzi, M. Maly, H. Höffken, A. Danani, E. E. Simanek and T. Kissel
“Molecular modeling and in vivo imaging can identify successful hyperflexible triazine dendrimer-based siRNA delivery system”.
J. Contr. Release 2011, 153, 23-33
2010
14. L. B. Jensen, K. Mortensen, G. M. Pavan, M. R. Kasimova, D. K. Jensen, V. Gadzhyeva, H. M. Nielsen and C. Foged
“Molecular characterization of the interaction between siRNA and PAMAM G7 dendrimers by SAXS, ITC and molecular Simulations”.
Biomacromolecules 2010, 11, 3571-3577
13. G. M. Pavan* and A. Danani
“The influence of dendron’s architecture on the “rigid” and “flexible” behaviour in Binding DNA – a modelling study”.
Phys. Chem. Chem. Phys. 2010, 12, 13914-13917
12. G. M. Pavan, P. Posocco, A. Tagliabue, M. Maly, A. Malek, A. Danani, E. M. Ragg, C. Catapano and S. Pricl
“PAMAM dendrimers for siRNA delivery: computational and experimental insights”.
Chem. Eur. J. 2010, 16, 7781-7795
11. M. A. Kostiainen, J. Kotimaa, M.-L. Laukkanen and G. M. Pavan
“Optically degradable dendrons for temporary adhesion of proteins to DNA”.
Chem. Eur. J. 2010, 16, 6912-6918
10. G. M. Pavan*, M. A. Kostiainen and A. Danani
“Computational approach for understanding the interactions of UV-degradable dendrons with DNA and siRNA”.
J. Phys. Chem. B 2010, 114, 5686-5693
9. S. P. Jones, G.M. Pavan*, A. Danani, S. Pricl and D. K. Smith*
“Quantifying the effect of surface ligands on dendron-DNA interactions – insights into multivalency through a combined experimental and theoretical approach”.
Chem. Eur. J. 2010, 16, 4519-4532
8. G. M. Pavan*, L. Albertazzi and A. Danani
“Ability to adapt: different generations of PAMAM dendrimers show different behaviors in binding siRNA”.
J. Phys. Chem. B 2010, 114, 2667-2675
7. G. M. Pavan*, M. A. Mintzer, E. E. Simanek, O. M. Merkel, T. Kissel and A. Danani
“Computational insights into the interactions between DNA and RNA with “rigid” and “flexible” triazine dendrimers”.
Biomacromolecules 2010, 11, 721-730
2009
6. G. M. Pavan*, A. Danani, S. Pricl and D. K. Smith*
“Modeling the multivalent recognition between dendritic molecules and DNA – understanding how ligand sacrifice and shielding may enhance binding”.
J. Am. Chem. Soc. 2009, 131, 9686-9694
5. E. Conca, T. Negri, A. Gronchi, E. Fumagalli, E. Tamborini, G. M. Pavan, M. Fermeglia, M. A. Pierotti, S. Pricl and S. Pilotti
“Activate and resist: L576P-KIT in GIST”.
Mol. Cancer Ther. 2009, 8, 2491-2495
4. S. E. Woodman, J. C. Trent, K. Stemke-Hale, A. J. Lazar, S. Pricl, G. M. Pavan, M. Fermeglia, Y. N. Gopal, D. Yang, D. A. Podoloff, D. Ivan, K. B. Kim, N. Papadopoulos, P. Hwu, G. B. Mills and M. A. Davies
“Activity of dasatinib against L576P KIT mutant melanoma: Molecular, cellular, and clinical correlates”.
Mol. Cancer Ther. 2009, 8, 2079-2085
3. T. Negri, G. M. Pavan, E. Virdis, A. Greco, M. Fermeglia, M. Sandri, S. Pricl, M. A. Pierotti, S. Pilotti and E. Tamborini
“T670X KIT mutations in GISTs: making sense of missense”.
J. Natl. Cancer Inst. 2009, 101, 194-204
2008
2. J. C. McAuliffe, W. L. Wang, G. M. Pavan, S. Pricl, D. Yang, S. S. Chen, A. J. F. Lazar, R. E. Pollock and J. C. Trent
“Unlucky number 13? Differential effects of KIT exon 13 mutation in gastrointestinal stromal tumors”.
Molecular Oncology 2008, 2, 161-163
1. P. Posocco, G. M. Pavan, G. Scocchi, J. W. Handgraaf, A. Malek, M. Maly, M. Fermeglia, J. G. E. M. Fraaije, C. V. Catapano, A. Danani and S. Pricl
“Base invaders. Coupling experiments and multiscale modeling of dendrimer-based siRNA delivery agents”.
Advances in Science and Technology 2008, 57, 154-159