The University of L’Aquila (Italy) is inviting applications for a PhD in Physical and Chemical Sciences starting in December 2022 (expected).

Title of the project: Automation of Density Functional Theory calculations with High Performance Computing on the complexes of the PDBbind database.

About the Project: The research project focuses on the development of a quasi-automated protocol for the massive execution of Density Functional Theory (DFT) calculations on the protein-ligand complexes of the PDBbind database making use of High Performance Computing (HPC). The main objective is to add information on the electronic density of the ligands within the protein pockets to the database and to refine the parametrization of the protein/ligand intermolecular interactions in classical force fields for molecular dynamics simulation.

Given the inherent interdisciplinarity of the project, the successful candidate will work in a friendly and multi-disciplinary environment, collaborating closely with pharmaceutical partners and a leading research group from the ICCOM-CNR of PISA.

Project team: Prof. Isabella Daidone and Prof. Massimiliano Aschi (Internal supervisors, University of L’Aquila, Italy); Domenico Bonanni (EXSCALATE group, Dompé, Italy); Prof. Giacomo Prampolini (ICCOM-CNR, Italy).

Candidate Requirements: The successful applicant will ideally have graduated (or be due to graduate) with a MSc in Chemistry, Physics, Applied Mathematics or related subjects.

Desired qualifications: The project is extremely wide-ranging and experience in one or more of the following areas would be advantageous: electronic structure calculations; molecular dynamics simulations; use of supercomputing facilities.

Application: Information on the PhD program and on the application procedure can be found at this link: https://www.univaq.it/section.php?id=2163

The application has to be submitted through the following online platform: https://pica.cineca.it/univaq/dottorato38/

Important steps in the application procedure:

- choose the PhD Course "PHYSICAL AND CHEMICAL SCIENCES"

- select "Ordinary place"

- select the project "Automazione di calcoli Density Functional Theory in regime di High Performance Computing sui complessi del database PDBbind / Automation of Density Functional Theory calculations under High Performance Computing on the complexes of the PDBbind database"

After evaluation of the CVs, shortlisted applicants will be invited for the online interview during the first week of September, which date will be communicated to shortlisted applicants on September 2.

Please note that the application deadline is August 22 at 1 pm CEST

Informal queries on the project and on the application procedure should be directed to Prof. Isabella Daidone – [email protected]