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Ibox nano review4/16/2023 ![]() The Journal of Physical Chemistry B 2017, 121 Determinants of Alanine Dipeptide Conformational Equilibria on Graphene and Hydroxylated Derivatives. Horacio Poblete, Ingrid Miranda-Carvajal, and Jeffrey Comer.Synthesis, Characterization, and Selective Delivery of DARPin–Gold Nanoparticle Conjugates to Cancer Cells. Sergey Deyev, Galina Proshkina, Anastasiya Ryabova, Francesco Tavanti, Maria Cristina Menziani, Gennady Eidelshtein, Gavriel Avishai, and Alexander Kotlyar.Journal of Chemical Theory and Computation 2019, 15 Molecular Dynamics Simulation of Polarizable Gold Nanoparticles Interacting with Sodium Citrate. Formation of a Highly Stable and Nontoxic Protein Corona upon Interaction of Human α-1-Acid Glycoprotein (AGP) with Citrate-Stabilized Silver Nanoparticles. Amin Sahraei, Fakhrossadat Mohammadi, Rabah Boukherroub, Sabine Szunerits.Computational Insights into the Binding of Monolayer-Capped Gold Nanoparticles onto Amyloid-β Fibrils. Francesco Tavanti, Alfonso Pedone, Maria Cristina Menziani, Alfredo Alexander-Katz.Constant-pH Brownian Dynamics Simulations of a Protein near a Charged Surface. Journal of Chemical Theory and Computation 2021, 17 Brownian Dynamics Simulations of Proteins in the Presence of Surfaces: Long-Range Electrostatics and Mean-Field Hydrodynamics. Journal of Chemical Theory and Computation 2022, 18 Absorption Properties of Large Complex Molecular Systems: The DFTB/Fluctuating Charge Approach. Piero Lafiosca, Sara Gómez, Tommaso Giovannini, Chiara Cappelli.This article is cited by 111 publications. The results provide a model of the ensemble of structures constituting the ubiquitin–gold surface complex, and insights into the driving forces for the binding of ubiquitin to gold nanoparticles, the role of nanoparticle surfactants (citrate) in the association process, and the origin of the perturbations in the NMR chemical shifts. To reveal the molecular basis of these protein–nanoparticle interactions, we performed simulations at multiple levels ( ab initio quantum mechanics, classical molecular dynamics and Brownian dynamics) and compared the results with experimental data (circular dichroism and NMR). Ubiquitin is a small, cysteine-free protein (ubiquitous in eukaryotes) whose binding to gold nanoparticles has been characterized recently by nuclear magnetic resonance (NMR). Gold is a promising material in nanoparticles for nanobiotechnology applications because of the ease of its functionalization and its tunable optical properties. However, the mechanisms by which proteins recognize nanoparticles and the determinants of specificity are still poorly understood at the microscopic level. Protein–nanoparticle associations have important applications in nanoscience and nanotechnology such as targeted drug delivery and theranostics.
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