Seminario impartido por el Dr. Jesús I. Mendieta-Moreno (Dpto. Física Teórica de la Materia Condensada, Universidad Autónoma de Madrid)
Presentación: In the last years, controlled manipulation of molecules on different surfaces has been used for various applications like biosensors, on-surface reactions, and studies of exotic quantum behaviours as proton tunnelling. These systems usually appear in complicated environments or at specific temperatures where a minimum energy characterization is not enough to describe the system. To be able to access bigger systems and include temperature effects we can employ a Quantum Mechanics / Molecular Mechanics (QM/MM) approach [1], which provides a good characterization of the environment with a low computational cost. This approach, in combination with Molecular Dynamics (MD) sampling techniques, allow us to include temperature effects and to explore the role of the water environment, surfaces, and temperature.
In this talk, I will present how we have employed this approach to characterize a biosensor to measure the change in the graphene work function when an aptamer interacts with a protein [2]. With these techniques we can also characterize on-surface reactions and how the use of metal surfaces has enabled us, in combination with AFM and STM experiments, to promote new reactions that were not accessible in traditional approaches of solution-based chemistry [3]. Another use of these techniques, in combination with Path Integral Molecular Dynamic simulations, is to understand nuclear quantum effects. I will show how at low temperature (5K), 1D H-bond molecular chains on a surface can experience a deep proton tunnelling that leads to changes in the mechanical and electronic properties [4].
References
[1] J. I. Mendieta-Moreno, et al., J. Chem. Theory Comput. 2014, 10, 2185–2193.
[2] I. Palacio, et al., Biosensors and Bioelectronics, 2023, 222, 115006
[3] J. I. Mendieta-Moreno, et al., Angewandte Chemie International Edition 2022, 61, e202208010.
[4] A. Cahlik, et al., ACS nano, 2021,15 (6), 10357-10365
- Fecha: Jueves, 16 de marzo de 2023
- Lugar: Seminario del Departamento de Física Atómica, Molecular y Nuclear (Facultad de Ciencias, Sección Físicas, 3ª planta)
- Horario: 12h:00
- Organiza: Departamento de Física Atómica, Molecular y Nuclear
- Más información: Biel@ugr.es