Advancing multiscale methods for biomaterials

Understanding the molecular behaviour of biomaterials is essential to optimize functionalities for target applications. This task requires establishing direct structure-property relationships between the local chemical details and macroscopic properties, which is often hampered by complex dynamic motions that span multiple spatial and temporal scales, from electronic interactions occurring on the femtosecond timescale to mesoscale structural organization and diffusion over microseconds [1]. In recent years, in silico bottom-up multiscale methods [2] have emerged as an innovative solution to bridge the gap between these scales by transferring information from quantum mechanical calculations to atomistic and coarse-grained models. A critical prerequisite for the predictive power of these approaches is the development of accurate and transferable force fields at both the atomistic and coarse-grained levels.
In this colloquium, we demonstrate the use of multiscale modeling for two different case studies of current interest. In the first example, we develop a three-stage bottom-up workflow [3], spanning ab initio, atomistic and coarse grained simulations, with the goal of providing a standardised and transferable protocol for the study of biodegradable polymers for sustainable food packaging applications. The second example focuses on the derivation of ab initio-based atomistic force fields describing the bio-inorganic interface between phosphorene and curcumin, enabling molecular-level investigations of phosphorene-based bioelectronic devices for biomedical applications.

[1] R. B. Bird, R. C. Armstrong, and O. Hassager. Dynamics of Polymeric Liquids. Volume 1: Fluid Mechanics, 2nd ed.  Wiley-Interscience, United States, (1987).
[2] W. G. Noid. Perspective: Advances, Challenges, and Insight for Predictive Coarse-Grained Models. J. Phys. Chem. B 127, 4174−4207 (2023).
[3] A. Semmeq, A. Ugartemendia, A. Mossa, S. Coiai, G. Brancolini, and G. Prampolini. From Quantum Mechanics to Coarse-Grained Models: Bridging the Gap toward Polymer Rational Design. J. Chem. Theory Comput. 22, 5210–5226 (2026)

Seminar realized in the framework of the funded projects
- ICSC─Centro Nazionale di Ricerca in High Performance Computing, Big Data and Quantum Computing, funded by the European Union─NextGenerationEU─PNRR, Missione 4 Componente 2 Investimento 1.4, SPOKE 7 Materials & Molecular Sciences;
- Postdoctoral Fellowship of Euskal Herriko Unibertsitatea (UPV/EHU) (Grant No. POSTUPV24/96).