Postdoc - Computational Mechanistic Studies of The
hace 2 semanas
The role
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.
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.
Desired background & competences
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.
Working conditions
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.
The center
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.
About the team
Applications are invited for a Postdoctoral position to work with Dr Daniel Reta. Dr Reta’s recently obtained ERC Starting Grant RadicalProtON project (grant ID 101116089).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
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