PostDoc - Computational mechanistic studies of the biological function of deprotonated diradicals (Closed)

The general goal of the 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.

To that end, 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.

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. You will be joining a young, highly motivated, and dynamic group, that has set out to study this multifaceted problem by means a concerted experimental and computational approach. As such, you will be in an environment that will allow you to validate your work, engaging in a continuous exchange of feedback with your experimental colleagues. 

Duties and responsibilities:

• To lead the computational tasks of the RadicalProtON project (described above). • To help manage and supervise the work of 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.

*The candidate will be hired by the DIPC the first year; the other three, the candidate will be hired by the University of the Basque Country.

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.

• Estimated annual gross salary: Salary is commensurate with qualifications and consistent with our pay scales
• Target start date: 2024/06/03

We provide a highly stimulating research environment, and unique professional career development opportunities.

We offer and promote a diverse and inclusive environment and welcomes applicants regardless of age, disability, gender, nationality, ethnicity, religion, sexual orientation or gender identity.

DIPC is a research center whose mission is to perform and catalyze cutting-edge research in physics and related disciplines, as well as to convey scientific culture to society. Located in Donostia / San Sebastian (Basque Country, Spain), DIPC was born from a strategic alliance of both public institutions and private companies. Since 2008 DIPC is a 'Basque Excellence Research Center' (BERC) recognized by the Basque Government's Department of Education. In 2019, DIPC was also recognized as a "Severo Ochoa" Excellence Center by the Spanish Research Agency.

Applications are invited for a Postdoctoral position to work with Dr Daniel Reta. His research group is based at the Faculty of Chemistry of the University of the Basque Country, located in the beautiful city of Donostia. They work in the field of molecular magnetism and their interest ranges from purely organic systems to metal-containing compounds, spanning almost every magnetic element of the periodic table. Current efforts in their 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, they 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, they 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, they 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.

Interested candidates should submit an updated CV and a brief statement of interest to the following application email below. 

Reference letters are welcome but not indispensable.

The reference of the specific opening to which the candidate is applying should be stated in the subject line, and the application must be received before the application deadline.

Although candidates are welcome to contact the project supervisors to know further details about the proposed research activity, please be aware that the application will be evaluated only if it is submitted directly to the email address listed below as application email.

• Reference: 2024/12
• Application deadline: 2024/04/21
• Application email: jobs.research@dipc.org

Applications received by the deadline will be evaluated by a Committee designed by the DIPC board on the basis of the following criteria:

• CV of the candidate (40%)
• Adequacy of the candidate’s scientific background to the project (40%)
• Reference letters (10%)
• Other: Diversity in gender, race, nationality, etc. (10%)

Evaluation results will be communicated to the candidates soon after. Positions will only be filled if qualified candidates are found.

The DIPC may revoke its decision if the candidate fails to join by the appointed time, in which case the position will be awarded to the candidate with the next highest score, provided it is above 50 (out of 100).

However, the selected candidate may keep the position if, in the opinion of the Selection Committee, the candidate duly justifies the reasons why he or she cannot join before the specified deadline, and as long as the project allows it.