Molecular modeling tools to improve and expand computational research on synthetic nucleic acids

Promovendus/a: Jérôme Rihon

Promotor(en): Prof. dr. Eveline Lescrinier, Prof. dr. Vitor Bernardes Pinheiro, Prof. dr. Matheus Froeyen

Applying modifications to regular DNA and RNA molecules open up the opportunity to use them in the medicine and in the field of biotechnology. While these modifications, called xenobiotic nucleic acids (XNAs) have enjoyed decades worth of laboratory research, the computational aspect has lagged behind quite a bit. One of the main reasons is that, because of the high variety of modifications we can apply to these molecules, it becomes difficult to map their behaviour and characterise them all accurately. A huge research question for us is to see if we can feasibly achieve this characterisation from a pure computational vantage point. For this, we need to develop several software tools that help us make the task at hand easier, by implementing in them in a smooth workflow with little overhead for the researcher. If we thread carefully, yet certain, with our assumptions on the statistical nature that is molecular dynamics, we can foresee great succes with the proposed protocols to achieve accurate predictions on the behaviour of the molecules we want to learn more about.