Through industrial processes worldwide a lot of CO2 has been released into the atmosphere resulting in global warming. Because of this, Bioenergy with carbon capture and storage (BECCS) is becoming more relevant. Different technologies within the fields of physical, chemical and biological capture are being developed for this purpose. The biological carbon capture technique utilizes enzymes as catalysts in the reactions converting CO2 into other substances. Different enzymes can be used but CA outcompetes other enzymes by efficiency and the ability to handle harsh conditions during carbon capture. CA that hydrates CO2 into HCO3 and has become highly promising for this purpose in several processes, such as amine-based CO2 absorption and desorption. For this process CA has to be able to withstand high temperatures and N-methyldiethanolamine (MDEA). Therefore it is of interest to engineer mutated variants of CA with a higher thermal stability than the wild types. For this purpose ASR can be used. Genetic sequences of highly thermostable wild type CA can be used in ASR to create hypothetical ancestors to the wild type thermostable CA. Since the world used to have a higher temperature compared to today's temperatures, it has been hypothesized that the ancestral enzymes needed to be able to work at higher temperatures and were thus more thermostable. It has often been the case that ancestral enzymes generated through ASR have higher thermostability. It is therefore of interest to investigate if the proposed enzymes by ASR are functional proteins and if they are thermostable, through investigations of their melting temperature and half life at a given temperature. Due to the laboratory procedures of producing all different proposed ancestral CA’s by ASR and characterization of them is very laborious and expensive, utilization of MD simulations can be of interest. This would help reduce the number of CA that would be suitable for experimental work.