Quanten-klassische Simulationen mit adaptiver Auflösung von wässriger Solvatisierung: Effekte der räumlichen Delokalisierung des Wasserstoffs.

• Antragsteller: Professor Dr. Luigi Delle Site
• Fachliche Zuordnung: Statistische Physik, Nichtlineare Dynamik, Komplexe Systeme, Weiche und fluide Materie, Biologische Physik ; Theoretische Physik der kondensierten Materie
• Förderung: Förderung von 2013 bis 2022
• Projektkennung: Deutsche Forschungsgemeinschaft (DFG) - Projektnummer 234754646

• Erstellungsjahr: 2023

Zusammenfassung der Projektergebnisse

We have reported the progress of the adaptive resolution methodology in molecular dynamics made in the project mentioned above. Such progress can be roughly divided in three steps: (i) the definition and computational implementation of a open molecular high resolution region embedded in a computationally inexpensive mean-field reservoir; (ii) the numerical tests on complex systems, such as hydrated biological membranes and solvated proteins; (iii) the extension of the method to quantum problems via the path integral molecular dynamics approach. The key result is the calculation of the free energy of aggregation of two fullerene molecules in water. This kind of calculation is made feasible by the new method which reduces the request of computational resources to at least one third of the resources needed in standard calculations, furthermore this study shows the importance of quantum effects in physical problems, an aspect that is often neglected in current molecular simulations due to the high computational costs.

Projektbezogene Publikationen (Auswahl)

• Investigation of the hydration shell of a membrane in an open system molecular dynamics simulation. Physical Review Research, 1(3).
  Whittaker, John & Delle Site, Luigi
  
• Molecular Dynamics of Open Systems: Construction of a Mean‐Field Particle Reservoir. Advanced Theory and Simulations, 2(5).
  Delle Site, Luigi; Krekeler, Christian; Whittaker, John; Agarwal, Animesh; Klein, Rupert & Höfling, Felix
  
• Investigation of water-mediated intermolecular interactions with the adaptive resolution simulation technique. Journal of Physics: Condensed Matter, 34(11), 115101.
  Delle Site, Luigi
  
• Nuclear quantum effects in fullerene–fullerene aggregation in water. Frontiers in Chemistry, 10(2022, 12, 15).
  Panahian Jand, Sara; Nourbakhsh, Zahra & Delle Site, Luigi
  
• Path Integral Molecular Dynamics of Liquid Water in a Mean‐Field Particle Reservoir. ChemistryOpen, 11(4).
  Evangelakis, Antonios; Panahian Jand, Sara & Delle Site, Luigi