Postdoc: Computational Structural Biologist for Drug Design

Gruppo San Donato; Lombardia; Presencial; EUR 29.000 - 30.000; Jornada completa

Descripción de la vacante

IRCCS San Raffaele Scientific Institute in Milan, Italy, invites a computational structural biologist to join the Biomolecular NMR Unit. The role centers on MD simulations, AI-driven and physics-based drug discovery, and integration of experimental data to model large biomolecular complexes.

The candidate should have a PhD in Chemical Sciences, strong MD, IMS, and SBDD experience, plus coding and HPC skills. Co.co.co contract; €29,000–€30,000 yearly; based in Milan.

Formación

• PhD in Chemical Sciences required.
• Expertise in MD simulations, enhanced sampling, CpHMD, MSMs, and free energy calculations.
• Experience with Schrödinger Suite for docking, HTVS, pharmacophore modeling.
• Experience with HADDOCK3 for biomolecular docking and NMR data integration.
• Gaussian parameterization for metal-containing systems.
• Familiarity with AI-based structure prediction methods (AlphaFold, RoseTTAFold, etc.).
• Programming and visualization skills in Bash, Python, PyMOL, and VMD.
• Access to HPC resources and ability to obtain computational grants.

Responsabilidades

• Virtual screening of small molecules using AI and physics-based methods.
• Molecular docking and diffusion-based modeling for complexes.
• Molecular dynamics to study structure and interactions.
• Protein structure prediction and SBDD tasks.
• Integrate experimental data (cryo-EM, X-ray, NMR) for large complexes.
• Analyze interaction datasets and simulation outputs.
• Maintain Linux workstations, install and update software.

Conocimientos

MD simulations

Enhanced sampling

CpHMD

MSMs

Free energy calculations

Programming (Bash & Python)

Molecular visualization (PyMOL, VMD)

AI-based approaches in structure

HPC usage for large-scale simulations

Linux workstation administration

Grant/wunding HPC access experience

Educación

PhD in Chemical Sciences

Herramientas

Schrödinger Suite

HADDOCK3

Gaussian

AlphaFold

RoseTTAFold

BindCraft

Chai-1

Boltz

BioEmu

PyMOL

VMD

Linux/UNIX

Descripción del empleo

IRCCS San Raffaele Scientific Institute in Milan, Italy, invites a computational structural biologist to join the Biomolecular NMR Unit. The role centers on MD simulations, AI-driven and physics-based drug discovery, and integration of experimental data to model large biomolecular complexes.

The candidate should have a PhD in Chemical Sciences, strong MD, IMS, and SBDD experience, plus coding and HPC skills. Co.co.co contract; €29,000–€30,000 yearly; based in Milan.