Modeling approaches toward bioinspired dynamic materials

Publicaciones

Identifying and Tracking Defects in Dynamic Supramolecular Polymers

Autores: Piero Gasparotto, Davide Bochicchio, Michele Ceriotti, Giovanni M. Pavan
Publicado en: The Journal of Physical Chemistry B, Edición 124/3, 2019, Página(s) 589-599, ISSN 1520-6106
Editor: American Chemical Society
DOI: 10.1021/acs.jpcb.9b11015

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

Autores: Charly Empereur-Mot, Luca Pesce, Giovanni Doni, Davide Bochicchio, Riccardo Capelli, Claudio Perego, Giovanni M. Pavan
Publicado en: ACS Omega, Edición 5/50, 2020, Página(s) 32823-32843, ISSN 2470-1343
Editor: American Chemical Society
DOI: 10.1021/acsomega.0c05469

Automatic multi-objective optimization of coarse-grained lipid force fields using SwarmCG

Autores: Charly Empereur-mot, Riccardo Capelli, Mattia Perrone, Cristina Caruso, Giovanni Doni, Giovanni M. Pavan
Publicado en: The Journal of Chemical Physics, Edición 156, 2022, Página(s) 024801, ISSN 0021-9606
Editor: American Institute of Physics
DOI: 10.1063/5.0079044

Controlling the length of porphyrin supramolecular polymers via coupled equilibria and dilution-induced supramolecular polymerization

Autores: Elisabeth Weyandt, Luigi Leanza, Riccardo Capelli, Giovanni M. Pavan, Ghislaine Vantomme, E. W. Meijer
Publicado en: Nature Communications, Edición 13, 2022, Página(s) 248, ISSN 2041-1723
Editor: Nature Publishing Group
DOI: 10.1038/s41467-021-27831-2

Cooperative Supramolecular Block Copolymerization for the Synthesis of Functional Axial Organic Heterostructures

Autores: Aritra Sarkar, Tejmani Behera, Ranjan Sasmal, Riccardo Capelli, Charly Empereur-mot, Jaladhar Mahato, Sarit S. Agasti, Giovanni M. Pavan, Arindam Chowdhury, Subi J. George
Publicado en: Journal of the American Chemical Society, Edición 142/26, 2020, Página(s) 11528-11539, ISSN 0002-7863
Editor: American Chemical Society
DOI: 10.1021/jacs.0c04404

Subtle Stereochemical Effects Influence Binding and Purification Abilities of an FeII4L4 Cage

Autores: Xue, Weichao; Pesce, Luca; Bellamkonda, Adinarayana; Ronson, Tanya K.; Wu, Kai; Zhang, Dawei; Vanthuyne, Nicolas; Brotin, Thierry; Martinez, Alexandre; Pavan, Giovanni M.; Nitschke, Jonathan R.
Publicado en: Journal of the American Chemical Society, Edición 145,9, 2023, Página(s) 5570–5577, ISSN 0002-7863
Editor: American Chemical Society
DOI: 10.1021/jacs.3c00294

Stereocontrolled Self-Assembly of a Helicate-Bridged CuI12L4 Cage That Emits Circularly Polarized Light

Autores: H. Zhu, L. Pesce, R. Chowdhury, W. Xue, K. Wu, T. K. Ronson, R. H. Friend, G. M. Pavan, J. R. Nitschke
Publicado en: Journal of the American Chemical Society, Edición 146, 2024, Página(s) 2379–2386, ISSN 0002-7863
Editor: American Chemical Society
DOI: 10.1021/jacs.3c11321

Detecting dynamic domains and local fluctuations in complex molecular systems via timelapse neighbors shuffling

Autores: Martina Crippa; Annalisa Cardellini; Cristina Caruso; Giovanni M. Pavan
Publicado en: Proc. Natl. Acad. Sci. USA, Edición 120, 2023, Página(s) e2300565120, ISSN 0027-8424
Editor: National Academy of Sciences
DOI: 10.1073/pnas.2300565120

Supramolecular Semiconductivity through Emerging Ionic Gates in Ion–Nanoparticle Superlattices

Autores: C. Lionello, C. Perego, A. Gardin, R. Klajn and G. M. Pavan
Publicado en: ACS Nano, Edición 17, 2023, Página(s) 275-287, ISSN 1936-0851
Editor: American Chemical Society
DOI: 10.1021/acsnano.2c07558

Molecular communications in complex systems of dynamic supramolecular polymers

Autores: Martina Crippa, Claudio Perego, Anna L. de Marco, Giovanni M. Pavan
Publicado en: Nature Communications, Edición 13, 2022, Página(s) 2162, ISSN 2041-1723
Editor: Nature Publishing Group
DOI: 10.1038/s41467-022-29804-5

Controlling Exchange Pathways in Dynamic Supramolecular Polymers by Controlling Defects

Autores: Anna L. de Marco, Davide Bochicchio, Andrea Gardin, Giovanni Doni, Giovanni M. Pavan
Publicado en: ACS Nano, Edición 15, 2021, Página(s) 14229–14241, ISSN 1936-0851
Editor: American Chemical Society
DOI: 10.1021/acsnano.1c01398

Non-uniform Photoinduced Unfolding of Supramolecular Polymers Leading to Topological Block Nanofibers

Autores: Keigo Tashiro, Kosuke Katayama, Kenta Tamaki, Luca Pesce, Nobutaka Shimizu, Hideaki Takagi, Rie Haruki, Martin J. Hollamby, Giovanni M. Pavan, Shiki Yagai
Publicado en: Angewandte Chemie (International ed.), Edición 60, 2021, Página(s) 26986-26993, ISSN 1433-7851
Editor: John Wiley & Sons Ltd.
DOI: 10.1002/anie.202110224

Biomimetic Synthesis of Sub-20 nm Covalent Organic Frameworks in Water

Autores: Carlos Franco, David Rodríguez-San-Miguel, Alessandro Sorrenti, Semih Sevim, Ramon Pons, Ana E. Platero-Prats, Marko Pavlovic, Istvan Szilágyi, M. Luisa Ruiz Gonzalez, José M. González-Calbet, Davide Bochicchio, Luca Pesce, Giovanni M. Pavan, Inhar Imaz, Mary Cano-Sarabia, Daniel Maspoch, Salvador Pané, Andrew J. de Mello, Felix Zamora, Josep Puigmartí-Luis
Publicado en: Journal of the American Chemical Society, Edición 142/7, 2020, Página(s) 3540-3547, ISSN 0002-7863
Editor: American Chemical Society
DOI: 10.1021/jacs.9b12389

Innate dynamics and identity crisis of a metal surface unveiled by machine learning of atomic environments

Autores: Matteo Cioni; Daniela Polino; Daniele Rapetti; Luca Pesce; Massimo Delle Piane; Giovanni M. Pavan
Publicado en: The Journal of Chemical Physics, Edición 158, 2023, Página(s) 124701, ISSN 0021-9606
Editor: American Institute of Physics
DOI: 10.1063/5.0139010

Multiscale Molecular Modelling of ATP‐Fueled Supramolecular Polymerisation and Depolymerisation**

Autores: Claudio Perego, Luca Pesce, Riccardo Capelli, Subi J. George, Giovanni M. Pavan
Publicado en: ChemSystemsChem, Edición 3/2, 2021, ISSN 2570-4206
Editor: Wiley
DOI: 10.1002/syst.202000038

Systematic exploration of accessible topologies of cage molecules via minimalistic models

Autores: A. Tarzia, E. H. Wolpert, K. E. Jelfs, G. M. Pavan
Publicado en: Chemical Science, Edición 14, 2023, Página(s) 12506-12517, ISSN 2041-6520
Editor: Royal Society of Chemistry
DOI: 10.1039/d3sc03991a

Into the Dynamics of Rotaxanes at Atomistic Resolution

Autores: Luigi Leanza; Claudio Perego; Luca Pesce; Matteo Salvalaglio; Max von Delius; Giovanni M. Pavan
Publicado en: Chemical Science, Edición 14, 2023, Página(s) 6716-6729, ISSN 2041-6520
Editor: Royal Society of Chemistry

Living supramolecular polymerization of fluorinated cyclohexanes

Autores: Oleksandr Shyshov, Shyamkumar Vadakket Haridas, Luca Pesce, Haoyuan Qi, Andrea Gardin, Davide Bochicchio, Ute Kaiser, Giovanni M. Pavan, Max von Delius
Publicado en: Nature Communications, Edición 12/1, 2021, ISSN 2041-1723
Editor: Nature Publishing Group
DOI: 10.1038/s41467-021-23370-y

Porous covalent organic nanotubes and their assembly in loops and toroids

Autores: Kalipada Koner; Shayan Karak; Sharath Kandambeth; Suvendu Karak; Neethu Thomas; Luigi Leanza; Claudio Perego; Luca Pesce; Riccardo Capelli; Monika Moun; Monika Bhakar; Thalasseril G. Ajithkumar; Giovanni M. Pavan; Rahul Banerjee
Publicado en: Nature Chemistry, Edición 14, 2022, Página(s) 507-514, ISSN 1755-4330
Editor: Nature Publishing Group
DOI: 10.1038/s41557-022-00908-1

Lessons Learned from Multiobjective Automatic Optimizations of Classical Three-Site Rigid Water Models Using Microscopic and Macroscopic Target Experimental Observables

Autores: M. Perrone, R. Capelli, C. Empereur-mot, A. Hassanali, G. M. Pavan
Publicado en: Journal of Chemical & Engineering Data, Edición 68, 2023, Página(s) 3228–3241, ISSN 0021-9568
Editor: American Chemical Society
DOI: 10.1021/acs.jced.3c00538

Understanding functional group and assembly dynamics in temperature responsive systems leads to design principles for enzyme responsive assemblies.

Autores: Hongxu Liu; Chiara Lionello; Jenna Westley; Annalisa Cardellini; Uyen Huynh; Giovanni M. Pavan; Sankaran Thayumanavan
Publicado en: Nanoscale, Edición 13, 2021, Página(s) 11568-11575, ISSN 2040-3372
Editor: Royal Society of Chemistry
DOI: 10.1039/d1nr02000e

Synthesis of C60/[10]CPP-catenanes by regioselective, nanocapsule-templated bingel bis-addition

Autores: F. M. Steudel, E. Ubasart, L. Leanza, M. Pujals, T. Parella, G. M. Pavan, X. Ribas, M. von Delius
Publicado en: Angew. Chem. Int. Ed., Edición 62,42, 2023, Página(s) e202309393, ISSN 1433-7851
Editor: John Wiley & Sons Ltd.
DOI: 10.1002/anie.202309393

Ephemeral ice-like local environments in classical rigid models of liquid water

Autores: R. Capelli, F. Muniz-Miranda, G. M. Pavan
Publicado en: The Journal of Chemical Physics, Edición 156, 2022, Página(s) 214503, ISSN 0021-9606
Editor: American Institute of Physics
DOI: 10.1063/5.0088599

Solvent-driven chirality for luminescent self-assembled structures: experiments and theory

Autores: Charles Lochenie, Alberto Insuasty, Tommaso Battisti, Luca Pesce, Andrea Gardin, Claudio Perego, Mike Dentinger, Di Wang, Giovanni M. Pavan, Alessandro Aliprandi, Luisa De Cola
Publicado en: Nanoscale, Edición 12/41, 2020, Página(s) 21359-21367, ISSN 2040-3364
Editor: Royal Society of Chemistry
DOI: 10.1039/d0nr04524a

Well-Tempered Metadynamics Simulations Predict the Structural and Dynamic Properties of a Chiral 24-Atom Macrocycle in Solution

Autores: R. Capelli, A. J. Menke, H. Pan, B. G. Janesko, E. E. Simanek, G. M. Pavan
Publicado en: ACS Omega, Edición 7/34, 2022, Página(s) 30291–30296, ISSN 2470-1343
Editor: American Chemical Society
DOI: 10.1021/acsomega.2c03536

Machine learning of microscopic structure-dynamics relationships in complex molecular systems

Autores: M. Crippa, A. Cardellini, M. Cioni, G. Csányi, G. M. Pavan
Publicado en: Machine Learning: Science and Technology, Edición 4, 2023, Página(s) 045044, ISSN 2632-2153
Editor: Institute of Physics Publishing
DOI: 10.1088/2632-2153/ad0fa5

Molecular Factors Controlling the Isomerization of Azobenzenes in the Cavity of a Flexible Coordination Cage

Autores: Luca Pesce, Claudio Perego, Angela B. Grommet, Rafal Klajn, Giovanni M. Pavan
Publicado en: Journal of the American Chemical Society, Edición 142/21, 2020, Página(s) 9792-9802, ISSN 0002-7863
Editor: American Chemical Society
DOI: 10.1021/jacs.0c03444

Classifying soft self-assembled materials via unsupervised machine learning of defects

Autores: A. Gardin, C. Perego, G. Doni, G. M. Pavan
Publicado en: Communications Chemistry, Edición 5, 2022, Página(s) 82, ISSN 2399-3669
Editor: Springer Nature
DOI: 10.1038/s42004-022-00699-z

Electrostatic co-assembly of nanoparticles with oppositely charged small molecules into static and dynamic superstructures

Autores: Tong Bian, Andrea Gardin, Julius Gemen, Lothar Houben, Claudio Perego, Byeongdu Lee, Nadav Elad, Zonglin Chu, Giovanni M. Pavan, Rafal Klajn
Publicado en: Nature Chemistry, Edición 13, 2021, Página(s) 940–949, ISSN 1755-4330
Editor: Nature Publishing Group
DOI: 10.1038/s41557-021-00752-9

Reconstructing reactivity in dynamic host–guest systems at atomistic resolution: amide hydrolysis under confinement in the cavity of a coordination cage

Autores: M. Delle Piane, L. Pesce, M. Cioni, G. M. Pavan
Publicado en: Chemical Science, Edición 13, 2022, Página(s) 11232-11245, ISSN 2041-6539
Editor: Royal Society of Chemistry
DOI: 10.1039/d2sc02000a

Solvent-Driven Supramolecular Wrapping of Self-Assembled Structures

Autores: Guillermo Moreno-Alcántar, Alessandro Aliprandi, Remi Rouquette, Luca Pesce, Klaus Wurst, Claudio Perego, Peter Brüggeller, Giovanni M. Pavan, Luisa De Cola
Publicado en: Angewandte Chemie. International Edition, Edición 10, 2021, Página(s) 5407-5413, ISSN 1433-7851
Editor: John Wiley & Sons Ltd.
DOI: 10.1002/anie.202013474

Self-assembled poly-catenanes from supramolecular toroidal building blocks

Autores: Sougata Datta, Yasuki Kato, Seiya Higashiharaguchi, Keisuke Aratsu, Atsushi Isobe, Takuho Saito, Deepak D. Prabhu, Yuichi Kitamoto, Martin J. Hollamby, Andrew J. Smith, Robert Dalgliesh, Najet Mahmoudi, Luca Pesce, Claudio Perego, Giovanni M. Pavan, Shiki Yagai
Publicado en: Nature, Edición 583/7816, 2020, Página(s) 400-405, ISSN 0028-0836
Editor: Nature Publishing Group
DOI: 10.1038/s41586-020-2445-z

Improving Fatigue Resistance of Dihydropyrene by Encapsulation within a Coordination Cage

Autores: Martina Canton, Angela B. Grommet, Luca Pesce, Julius Gemen, Shiming Li, Yael Diskin-Posner, Alberto Credi, Giovanni M. Pavan, Joakim Andréasson, Rafal Klajn
Publicado en: Journal of the American Chemical Society, Edición 142/34, 2020, Página(s) 14557-14565, ISSN 0002-7863
Editor: American Chemical Society
DOI: 10.1021/jacs.0c06146

A Data-Driven Dimensionality Reduction Approach to Compare and Classify Lipid Force Fields

Autores: Riccardo Capelli, Andrea Gardin, Charly Empereur-mot, Giovanni Doni, Giovanni M. Pavan
Publicado en: The Journal of Physical Chemistry B, Edición 125, 2021, Página(s) 7785-7796, ISSN 1520-6106
Editor: American Chemical Society
DOI: 10.1021/acs.jpcb.1c02503

Exploring the Potential of Benzene-1,3,5-tricarboxamide Supramolecular Polymers as Biomaterials

Autores: Silvia Varela-Aramburu, Giulia Morgese, Lu Su, Sandra M. C. Schoenmakers, Mattia Perrone, Luigi Leanza, Claudio Perego, Giovanni M. Pavan, Anja R. A. Palmans, E. W. Meijer
Publicado en: Biomacromolecules, Edición 21/10, 2020, Página(s) 4105-4115, ISSN 1525-7797
Editor: American Chemical Society
DOI: 10.1021/acs.biomac.0c00904

Machine learning of atomic dynamics and statistical surface identities in gold nanoparticles

Autores: Daniele Rapetti; Massimo Delle Piane; Matteo Cioni; Daniela Polino; Riccardo Ferrando; Giovanni M. Pavan
Publicado en: Communications Chemistry, Edición 6, 2023, Página(s) 143, ISSN 2399-3669
Editor: Springer Nature
DOI: 10.1038/s42004-023-00936-z

Automatic optimization of lipid models in the Martini force field using SwarmCG

Autores: C. Empereur-mot, K. B. Pedersen, R. Capelli, M. Crippa, C. Caruso, M. Perrone, P. C. T. Souza, S. J. Marrink, G. M. Pavan
Publicado en: J. Chem. Inf. Model., Edición 63, 2023, Página(s) 3827–3838, ISSN 1549-9596
Editor: American Chemical Society
DOI: 10.1021/acs.jcim.3c00530

Toward Chemotactic Supramolecular Nanoparticles: From Autonomous Surface Motion Following Specific Chemical Gradients to Multivalency-Controlled Disassembly

Autores: Chiara Lionello, Andrea Gardin, Annalisa Cardellini, Davide Bochicchio, Manisha Shivrayan, Ann Fernandez, S. Thayumanavan, Giovanni M. Pavan
Publicado en: ACS Nano, Edición 15, 2021, Página(s) 16149–16161, ISSN 1936-0851
Editor: American Chemical Society
DOI: 10.1021/acsnano.1c05000

Unsupervised Data-Driven Reconstruction of Molecular Motifs in Simple to Complex Dynamic Micelles

Autores: Annalisa Cardellini; Martina Crippa; Chiara Lionello; Syed Pavel Afrose; Dibyendu Das; Giovanni M. Pavan
Publicado en: The Journal of Physical Chemistry B, Edición 127,11, 2023, Página(s) 2595–2608, ISSN 1520-6106
Editor: American Chemical Society

Discordant Supramolecular Fibres Reversibly Depolymerised by Temperature and Light

Autores: Marieke Gerth, José Augusto Berrocal, Davide Bochicchio, Giovanni M. Pavan, Ilja K. Voets
Publicado en: Chemistry – A European Journal, Edición 27/5, 2021, Página(s) 1829-1838, ISSN 0947-6539
Editor: John Wiley & Sons Ltd.
DOI: 10.1002/chem.202004115

TimeSOAP: tracking high-dimensional fluctuations in complex molecular systems via time-variations of SOAP spectra

Autores: C. Caruso, A. Cardellini, M. Crippa, D. Rapetti, G. M. Pavan
Publicado en: J. Chem. Phys., Edición 158, 2023, Página(s) 214302, ISSN 0021-9606
Editor: American Institute of Physics
DOI: 10.1063/5.0147025

Self-Sorted, Random, and Block Supramolecular Copolymers via Sequence Controlled, Multicomponent Self-Assembly

Autores: Aritra Sarkar, Ranjan Sasmal, Charly Empereur-mot, Davide Bochicchio, Srinath V. K. Kompella, Kamna Sharma, Shikha Dhiman, Balasubramanian Sundaram, Sarit S. Agasti, Giovanni M. Pavan, Subi J. George
Publicado en: Journal of the American Chemical Society, Edición 142/16, 2020, Página(s) 7606-7617, ISSN 0002-7863
Editor: American Chemical Society
DOI: 10.1021/jacs.0c01822

Reconstitution of microtubule into GTP-responsive nanocapsules

Autores: N. Uchida, A. Kohata, K. Okuro, A. Cardellini, C. Lionello, E. A. Zizzi, M. A. Deriu, G. M. Pavan, M. Tomishige, T. Hikima, T. Aida
Publicado en: Nature Communications, Edición 13, 2022, Página(s) 5424, ISSN 2041-1723
Editor: Nature Publishing Group
DOI: 10.1038/s41467-022-33156-5

Self-assembly of cyclic peptide monolayers by hydrophobic supramolecular hinges

Autores: I. Insua, A. Cardellini, S. Díaz, J. Bergueiro, R. Capelli, G. M. Pavan, J. Montenegro
Publicado en: Chemical Science, Edición 14, 2023, Página(s) 14074-14081, ISSN 2041-6520
Editor: Royal Society of Chemistry
DOI: 10.1039/d3sc03930g

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