- Job Vacancies in the Basque Country

Ikerbasque Eusko Jaurlaritza

Job Vacancies

This job offer was closed at 2024-04-21

DIPC - Donostia International Physics Center

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

Research Field: Physics 
Sub Research Field:  

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.


Comment/web site for additional job details

FP7 / PEOPLE / Marie Curie Actions

Research Framework Programme/
Marie Curie Actions
SESAM Agreement Number  

Job Details

Type of Contract Temporary 
Status Full-time 
Hours Per Week 40  
Company/Institute Fundación Donostia International Physics Center 
Country SPAIN 

Organization/Institute Contact Data

Organization DIPC - Donostia International Physics Center 
Organization/Institution Type Research Laboratory 
Faculty/Department/Research Lab  
Country SPAIN 
City Donostia - San Sebastian 
Postal Code E-20018 
Street Paseo Manuel de Lardizabal, 4 
Phone +34 943 01 51 21 
Mobile Phone  

Application Details

Envisaged Job Starting Date 2024-06-03 
Application Deadline 2024-04-21 
How To Apply e-mail