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Post-doctoral position in "Computational mechanistic studies of the biological function of deprotonated diradicals"

Job Summary

This is a unique opportunity for junior researchers with a recent PhD degree in Physics or related fields to join one of DIPC’s high-profile research teams.

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.

Job Description

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.

Benefits

Comment/web site for additional job details

https://dipc.ehu.eus/en/dipc/join-us/computational-mechanistic-studies-of-the-biological-function-of-deprotonated-diradicals