Computational Chemistry Scientist

We are seeking a highly skilled professional with a deep understanding of hit discovery and optimization, leveraging cutting-edge computational chemistry tools. The ideal candidate will bring expertise in cheminformatics for small molecule design and possess a strong grasp of both chemical synthesis and biological experimentation.

Responsibilities:

• Work collaboratively with multidisciplinary teams to contribute to drug discovery initiatives from a computational drug discovery (CADD) perspective. This includes tasks like virtual screening, hit identification, and rational design.
• Employ advanced computational chemistry techniques to aid in the identification and refinement of potential drug candidates.
• Apply CADD methods such as structure-based drug design, screening vast compound libraries, molecular dynamics (MD) simulations, chemical space exploration, and druggability assessments.
• Oversee and manage computational resources, networks, and servers, predominantly in a Linux environment.
• Stay informed about the latest developments in the field and participate in the advancement of novel methodologies.
• Experience in scripting and automating computational workflows, particularly with Python or Jupyter notebooks.
• Familiarity with AI-driven drug discovery approaches.
• Proven ability to work independently as well as in a collaborative team setting.
• Demonstrated success in managing multiple projects simultaneously and adhering to deadlines.
• Knowledge of free energy perturbation (FEP) or other MD-based methodologies.
• Background in quantum chemistry and associated software tools.
• Experience in developing quantitative structure-activity relationship (QSAR) models.

Qualifications:

• A PhD in Computational Chemistry, Computational Biology, Biophysics, Bioinformatics, or a related discipline.
• At least 2 years of experience in the industry or post-doctoral research in an academic setting.
• Strong foundation in CADD techniques, particularly in structure-based drug design, virtual screening, MD simulations, and chemical space analysis.
• Proficiency in using commercial or open-source computational drug discovery software (e.g., Maestro/Schrodinger, MOE/Chemical Computing Group, OpenEye, Autodock VINA).
• Extensive hands-on experience with molecular dynamics software such as AMBER, GROMACS, LAMMPS, NAMD, etc.
• Expertise in server management, particularly Linux-based systems.
• Strong communication skills, both written and verbal, in English and Mandarin.