Evotec, France

Computational Chemist in Protein Molecular Dynamics


Toulouse, France

We are seeking for a highly motivated and innovative Scientist with a strong expertise in molecular dynamics of protein complexes, and biological simulations :

“Computational Chemist in Protein Molecular Dynamics – 18 months Temporary Contract“

Within the Research Informatics department, He/she will be responsible for:

  • Exploring innovative modes of action of proteins, including allostery, with molecular dynamics (MD) techniques.
  • Developing and validating prediction algorithms for the identification of candidate areas in proteins for non-orthostheric modulation, like cryptic pockets, protein-protein interaction sites.

He/she will have the following missions:

  • Provide structure-based support to projects and realize key contributions to milestones.
  • Explore, create, and develop methods for the identification of protein pockets, segments, and domains, for non-orthostheric modulation.
  • Perform research on original computational modeling and simulation methods for innovative therapeutic biomolecular modulation.
  • Incorporate Machine Learning approaches in the computational workflow.
  • Collaborate with computational chemists, bioinformaticians, biologists, structural biologists, and omics scientists in collaborative project teams.
  • Keep up-to-date with relevant professional literature and share methods and techniques with computational chemistry and project colleagues.
  • Present work results at project meetings, and group and department meetings.
  • Write and contribute to publications and patents where possible.
  • Participate to the scientific life of the Computational Chemistry Group, and Evotec

Knowledge, skills and abilities :

  • Expertise in molecular dynamics of protein complexes, and biological simulations.
  • Experience of methods and techniques used in molecular biosimulations : e.g. enhanced MD, accelerated MD, steered MD, umbrella sampling, replica exchange, normal modes, multiscale modeling, Monte Carlo simulation, structural clustering
  • Excellent knowledge of at least one MD package: Amber, Gromacs, NAMD
  • Knowledge of protein structures, protein dynamics, protein-protein and protein-ligand interactions and simulation. Good knowledge of signal membrane proteins.
  • Explicit simulation of membrane proteins
  • Experience in developing and implementing molecular modeling algorithms to study protein complexes.
  • Knowledge of machine learning approaches for data mining.
  • Scripting experience, e.g. Python
  • Scientific rigor and excellent analytical and synthetic capabilities.
  • Ability to establish, to maintain effective working relationships, and to work collaboratively.
  • Strong communication skills.
  • Dynamic person with passion for innovation.
  • Written and spoken English

Experience and education :

  • PhD in a relevant scientific discipline : Computational Chemistry, Computational Biophysics, Structural Biology or equivalent
  • Minimum of 2 years post-doctoral academic or industrial experience in related activity
  • Publications in molecular dynamics of protein complexes and innovative methods to decipher protein dynamics and interactions.

Please apply via recruiter’s website.