This thesis introduces the concept of "physics-based inverse design", working on the notion that the physical driving forces governing functionality are inherently encoded in independently... Show moreThis thesis introduces the concept of "physics-based inverse design", working on the notion that the physical driving forces governing functionality are inherently encoded in independently parameterized energy functions, which can be resolved through the use of inverse design strategies.The thesis describes the development of EVO-MD, a Python-based implementation of the physics-based inverse design concept. EVO-MD is capable of automatically setting-up, performing, and analyzing molecular dynamics simulations, allowing for the evolutionary optimization of complex and dynamic features in peptides. Examples of such applications include the optimization of lipid composition and curvature sensors, and the development of peptides with antiviral properties. Show less
With increasing carbon dioxide levels in the atmosphere and their detrimental effect on the global climate, modern society needs to push for more renewable energy sources. Storing widely accessible... Show moreWith increasing carbon dioxide levels in the atmosphere and their detrimental effect on the global climate, modern society needs to push for more renewable energy sources. Storing widely accessible and abundant solar energy in chemical bonds in the form of molecular fuel via artificial photosynthesis can support this endeavour. Dye-sensitized Photoelectrochemical Cells are promising candidates for Solar-to-fuel conversion; however, their efficiency is still lacking and needs further improvement. Computational Simulations can provide insight in fundamental mechanisms and guide the search for suitable molecular components and interfaces to improve the performance of such devices. In this thesis, a wide range of computational tools are applied to investigate the photoinduced processes and catalytic intermediates involved in dye-sensitized photoanodes for water oxidation. Through combination of semi-empirical methods with DFT and quantum-classical approaches, large scale molecular simulations of extended photoanode systems including electrode, dye and water oxidation catalyst become feasible. The insights gained from these fundamental processes are used to evaluate and optimize molecular components in silico. Show less
