The research line was started more than a decade ago and it continuously develop Force Field parameters to simulate protein-surface and protein-NP interfaces. The originally in house developed GolP force field with explicit protein-Au(111) interaction parameters is freely downloadable (http://web.fisica.unimo.it/prosurf/toolbox.html) together with more recent force field parameters for various Au nanoclusters. The parameters allow to access various levels of computational description of protein-surface interactions, from classical MD to Brownian Dynamics to Coarse Grained.
In addition to protein and peptides also classical force fields for DNA on Au(111) surfaces and Au nanoparticles are costantly developed by means of first-principles electronic structure calculations.
| People | Giorgia Brancolini*, Stefano Corni*, Rosa Di Felice |
| Keywords | Functionalized metal nanoparticles; gold-DNA; gold-proteins; gold-peptides; Multiscale Simulations; DFT; RESP charges; Force Field |
| Methods, techniques | Force Field Developments; Brownian Dynamics, Coarse Grained Models Downloadable: http://web.fisica.unimo.it/prosurf/toolbox.html |
| Granted projects | |
| 2016-2021: ERC: TAME-Plasmons – Theoretical chemistry Approach to tIME-resolved molecular Plasmonics”. Coord. S. Corni | |
| 2016-2018: PI of SEED CNR national project (GAE PUSEED04): TITOLO “LOPE-DeveLopment of a Coarse Grained Model for Nanoparticle-Protein IntEractions.” PI G. Brancolini | |
| 2019: HPC-Europa3 Transnational Access Program (Ref. HPC177BQ0O) at Prof. C. Holm ICP, Stuttgart, DE PI G. Brancolini | |
| 2018: Partner Proposal “Coarse Grained and Multi-scale modeling of bio-functionalized nanoparticles” at ORNL, USA. CNMS2018-338. PI G. Brancolini | |
| Collaborations | RMIT Melbourne; USC Los Angeles; Tel Aviv University; University of Massachusetts at Amherst, TU Dublin, HITS Heidelberg |
| Publications | |
| G. Brancolini; V. M. Rotello; S. Corni Role of Ionic Strength in the Formation of Stable Supramolecular Nanoparticle–Protein Conjugates for Biosensing. Int. J. Mol. Sci. 2022 | |
| G Brancolini, MC Maschio, C Cantarutti, A Corazza, F Fogolari, S Corni, G Esposito Citrate stabilized Gold Nanoparticles interfere with Amyloid Fibril formation: D76N and N6 Variants. Nanoscale 2018 | |
| G Brancolini, A Corazza, M Vuano, F Fogolari, MC Mimmi, V Bellotti, M Stoppini, S Corni, G Esposito, Probing the Influence of Citrate-Capped Gold Nanoparticles on an Amyloidogenic Protein ACS Nano 2015 | |
| G Brancolini, D Toroz, S Corni, Can small hydrophobic gold nanoparticles inhibit beta2-Microglobulin fibrillation? Nanoscale 2014 | |
| LB Wright, PM Rodger, S Corni, TR Walsh GolP-CHARMM: first-principles based force fields for the interaction of proteins with Au (111) and Au (100) J Chem Theor Comput 2013 | |
| G Brancolini D. B. Kokh, L. Calzolai, R. C. Wade, S. Corni. Docking of Ubiquitin to Gold Nanoparticles. ACS Nano 2012 | |
| F Iori, R Di Felice, E Molinari, S Corni GolP: An atomistic force‐field to describe the interaction of proteins with Au (111) surfaces in water J comput chem 2009 |