On 22 September, Alberto Pérez de Alba Ortíz successfully defended his PhD thesis entitled ‘Traversing the free-energy pathways of intricate biomolecular processes – enhanced simulation development and applications’. He was awarded the doctor’s title with the distinction ‘cum laude’ for remarkable research leading to new understanding of various biomolecular processes. In addition, he developed powerful simulation techniques to study the reaction pathways in microscopic detail.

Although nowadays the vibrations and diffusive motions of molecules can be accurately simulated for hundreds of nanoseconds, this is by far not long enough to observe an activated molecular transition or chemical reaction. In computational chemistry this is quite a conundrum, known as the rare event problem. Working towards a solution, Alberto combined an algorithm to accelerate simulations known as path-metadynamics with a technique called multiple walkers. This advancement makes it possible to discover and simulate the mechanistic pathways of complex transitions and probe the free energy profile along each pathway. Following these method developments, Alberto used his techniques to elucidate the mechanisms of a range of biomolecular processes: