Applications are invited to work ab initio MD for open-shell systems as a Postdoctoral Researcher in the project “Computational mechanistic studies of the biological function of deprotonated diradicals”. This is a four-year contract funded by the 2023 ERC Starting Grant RadicalProtON project.

Interested candidates must submit an updated CV and a statement of interest to [email protected], indicating the reference number 2024/12. Reference letters are welcome. Submission deadline is April 21st. Expected start date is June 3rd 2024. For further information, contact me directly [email protected].

Responsibilities

The general goal of the ERC StG that funds this project is two-folded: i) to establish that a simple deprotonation can lead to the formation of a diradical in a broad range of organic molecules, including several chromophores and protein inhibitors; ii) to assess whether the radical character of these bioactive molecules has any bearing on their biological function.

As such, you will be applying a battery of computational chemistry methods aimed at describing:

• Ground state deprotonation processes in increasingly realistic scenarios, ranging from gas-phase to the complete molecule-within-the-protein system. For this, you will employ adiabatic molecular dynamics within a DFT/MM formalism.
• Excited state proton transfers using non-adiabatic molecular dynamics within a CASSCF/MM formalism.
• Docking studies in those systems where experimental crystal structures of the protein plus molecule are not available.
• Radical-based reaction profiles within the protein environment after deprotonation, using multireference methods, to capture covalent bond formation.

In summary, your duties and responsibilities will be:

• To lead the computational tasks of the RadicalProtON project.
• To help manage and supervise the work other PhD and MSc students involved in the project.
• To treat and analyse the obtained results.
• To write drafts for publishing results in peer reviewed journals.
• To participate in grant writing to secure external funding.
• To participate in local seminars and international conferences to disseminate findings.

Overall, you will be contributing towards advancing a highly ambitious and multidisciplinary project, with the potential to reveal new, radical-based reaction mechanisms and establish fundamentally novel design strategies in the field of chromophores and covalent inhibitors.

Qualifications

Essential requirements:

• To hold a PhD, or being near completion, in computational chemistry or related area.
• Experience in the computational modelling of proteins.
• Experience with ab-initio MD simulations (CP2K, CPMD or others).
• Experience coding in modern programming languages (Python, Fortran, etc).
• Excellent oral and written communication skills in English.

Desirable skills:

• Experience using multireference quantum chemistry methods (CASSCF, NEVPT2, MRCI, etc.).
• Experience in the computational description of open-shell molecules.
• Experience with multiscale methods.
• Experience in adiabatic molecular dynamics calculations.
• Experience in non-adiabatic molecular dynamics calculations.

The Team

Our research group is based at the Faculty of Chemistry of the University of the Basque Country, located in the beautiful city of Donostia. We work in the field of molecular magnetism and our interest ranges from purely organic systems to metal-containing compounds, spanning almost every magnetic element of the periodic table. Current efforts in our group focus on establishing a general approach to obtain diradicals in π-conjugated donor-acceptor molecules, by exploiting the interplay between charge transfer and open-shell states. For this, we direct a concerted experimental and computational effort to synthesise targeted molecules, characterise their magnetic properties via electron paramagnetic resonance spectroscopy and describe their electronic structure using correlated quantum chemistry methods. For the latter, we count with Hyperion, a new, free to access, state-of-the-art supercomputer at the Donostia International Physics Centre, ensuring access to computational infrastructure.

Additionally, we are part of the larger Theoretical Chemistry group, a collection of computational and experimental chemists and physicists, with extensive expertise that ranges from formal development of electronic structure methods to bioinorganic chemistry. This rich environment is the ideal place to promote a healthy exchange of ideas and a pool of expertise difficult to match.

For more information, visit http://www.danielreta.com