Viorel Buchete
Affiliation
University College Dublin, Ireland - Research
Bridging Single‑Protein Biophysics and Nanoparticle Protein Corona Signatures
Abstract
Rapid advances in computational hardware, molecular simulations, and AI‑driven modelling are transforming our ability to probe protein behaviour across multiple length and time scales. In this talk, I will present recent work from our group that leverages these developments to connect fundamental single‑protein properties with emergent mesoscale phenomena. Our results include the identification and validation of transition states in intrinsically disordered proteins using high‑resolution molecular dynamics simulations—focusing on amyloidogenic peptides such as amyloid‑beta and human islet amyloid polypeptide (hIAPP). We also introduce a set of robust mesoscopic biophysical descriptors derived from a diverse library of single‑domain proteins, enabling systematic comparisons across structural classes. Building on these insights, we explore protein adsorption and protein‑corona formation on nanoparticles and other nano‑engineered materials under biologically relevant conditions. Together, these efforts contribute to a unifying framework that links the kinetic and structural features of individual protein domains to the collective behaviour of larger assemblies—from homo‑ and hetero‑oligomers to complex nanoparticle‑associated coronas. By integrating state‑of‑the‑art simulation with emerging AI methodologies, we aim to accelerate predictive modelling of protein aggregation, interaction specificity, and nano–bio interface behaviour.
References
- Karunakaran Annapourani, Dutta, …, and Buchete, “ Biophysical Descriptors of Nanoparticle Protein Coronas “, J. Phys. Chem. Lett., 16:11356-11364 (2025)
- Carton, Buchete, “Transition State Conformations for IDPs: Application to Human Amylin (hIAPP)”, J. Phys. Chem. B, 129(42):10998-11005 (2025)
- Buchete, Cicha, Dutta, and Neofytou, “Multiscale Physics-based Modelling of Nanocarrier-assisted Intravascular Drug Delivery“, Frontiers in Drug Delivery, 4 (2024)
- Mancardi, et al., “A computational view on nanomaterial intrinsic and extrinsic features for nanosafety and sustainability”, Materials Today, 67, 344 (2023)
- Narayan, Kiel, and Buchete, “Classification of GTP-dependent K-Ras4B active and inactive conformational states”, J. Chem. Phys., 158 (9), 091104 (2023)