The development of nanohybrid materials combining biological entities and carbon-based materials such as SWCNTs is a cutting-edge area with high impact in fields such as medicine, and energy production.[2] This can be achieved thanks to the favorable recognition and assembly of fullerene and related compounds with proteins. An example of this recognition process is given by the recent finding of some (metallo)fullerene derivatives that were found to exhibit strong anti-viral activity on the replication of HIV-1 in human cells.[3] Although the mechanism of action is not known, it was suggested to be HIV-1 protease independent. The dynamic nature of processes such as assembly, or biomolecular recognition cannot be captured in detail using experimental techniques, and thus computations can provide dramatic new insights. In this talk, a dynamic view of such important biological processes will be presented with an special emphasis on the nanohybrid formation and HIV-1 maturation inhibition.

[1] Garcia-Borràs, M.; Osuna, S.; Swart, M.; Luis, J. M.; Solà, M., Chem. Soc. Rev. 2014, 43, 5089

[2] Mejias, S. H.; Lopez-Andarias, J.; Sakurai, T.; Yoneda, S.; Erazo, K. P.; Seki, S.; Atienza, C.; Martín, N.; Cortajarena, A. L. Chem. Sci. 2016, 7, 4842

[3] Martinez, Z. S.; Castro, E.; Seong, C.-S.; Ceirón, M. R.; Echegoyen, L.; Llano, M. Antimicrob. Agents Chemother. 2016, DOI: 10.1128/AAC.00341-16