Computational modelling of bio-molecules in bacterial spores

NAISS 2023/5-380


NAISS Medium Compute

Principal Investigator:

Magnus Andersson


UmeƄ universitet

Start Date:


End Date:


Primary Classification:

10405: Organic Chemistry

Secondary Classification:

10402: Physical Chemistry

Tertiary Classification:

10399: Other Physics Topics



Bacterial spores, alternatively referred to as endospores, represent inactive states of sporulating bacteria, showcasing no cellular functions. These spores display remarkable resilience against various external challenges, including temperature fluctuations, humidity levels, radiation, and chemical influences. Given their intrinsic robustness and the capacity to regenerate into bacteria when exposed to more favorable surroundings, spores produced by pathogenic bacteria present significant challenges in numerous societal domains, such as healthcare, food manufacturing, and homeland security. Consequently, the study of spores is imperative for the advancement of novel sterilization and detection techniques. The durability of spores against radiation, heat, and chemicals is closely linked to their capacity to produce CaDPA, a shielding molecule that envelops the DNA. CaDPA serves as a crucial biomarker for spore detection, and comprehending its behavior is vital when crafting detection techniques. In this research endeavor, our objective is to explore the spectral properties of CaDPA through computational modeling and spectroscopic approaches. Our aim is to gain deeper insights into the origins of CaDPA's vibrational frequencies and how alterations in the environment impact these vibrations. Consequently, we seek core hours to conduct these simulations.