Development of polarizable embedding coupled to static and dynamic QM/MM simulations
With increasing computing power, we can now apply robust theoretical QM/MM methods, such as polarizable embedding QM/MM, to study complex molecular interactions with high accuracy and at a feasible computational cost. My PhD research harnesses this power to develop advanced models and computational frameworks that push the boundaries of molecular simulations within large biomolecular environments.
In my dissertation, I portray my contribution to the robust theoretical models for multiscale modeling, starting with the polarizable embedding with minimum image convention (PE-MIC) model. This novel approach improves the accuracy of simulations by enhancing the description of long-range interactions, which is essential for predicting the properties of molecules in complex environments such as biological systems.
Additionally, I integrated the plane-wave-based Kohn-Sham density functional theory (KS-DFT) with the AMOEBA polarizable force field. This powerful combination allows for more precise simulations of electronic structure rearrangements in reactive molecules that are highly sensitive to their surroundings. These advancements were implemented within the MiMiC framework, a modular software platform designed for high-performance computing (HPC). MiMiC enables large-scale, multiscale simulations that were previously impractical, making it a significant leap forward in computational chemistry.
By leveraging these approaches, my research has significantly advanced the development of computational models in the field of molecular simulations. These models enable more accurate and scalable studies of complex molecular systems, opening new possibilities in drug design, materials science, and the fundamental understanding of multiscale molecular dynamics
Principal Supervisor:
Associate Professor Jógvan Magnus Haugaard Olsen, DTU Chemistry
Co-supervisor:
Professor Klaus Braagaard Møller, DTU Chemistry
Examiners:
Professor Günther Peters, DTU Chemistry
Professor Jacob Kongsted, University of Southern Denmark
Professor Gerardo Andrés Cisneros, University of North Texas, USA
Chairperson:
Associate Professor Janus Juul Eriksen, DTU Chemistry