Scientist, Computational Chemistry

We’re seeking a Scientist, Computational Chemistry to help design and advance next-generation antibiotics using cutting-edge molecular modeling. In this role, you will use physics-based computational methods to help design and optimize novel antibiotics and improve our AI models. You will work closely with medicinal chemists and microbiologists to guide which compounds are prioritized, synthesized, and tested as part of our closed-loop design engine. If you’re motivated by applying deep computational expertise to one of the most urgent challenges in global health, this is a chance to make a tangible, lasting impact in a fast-moving biotech environment.

• Structure-Based Drug Design & Molecular Modeling
  
  • Design and execute computational workflows using molecular docking, molecular dynamics (MD) simulations, and free energy perturbation (FEP) methods.
  • Develop binding mode hypotheses to understand how small molecules interact with bacterial protein targets.
  • Use quantitative modeling to prioritize compounds and inform analoging and hit-to-lead campaigns.
• Cross-Functional Scientific Collaboration
  
  • Work closely with AI and computational scientists to integrate structure-based workflows into our AI discovery engine.
  • Partner with medicinal chemists and microbiologists to prioritize compounds for synthesis, guide optimization strategies, interpret experimental results, and structure-activity relationship (SAR) data.
  • Communicate modeling insights clearly to cross-functional teams,leadership, and key stakeholders 
• Workflow Development & Scientific Strategy
  
  • Maintain and improve computational workflows for protein-ligand modeling.
  • Analyze crystal structures and structural biology data to inform modeling efforts.
  • Contribute to program strategy by integrating computational chemistry insights with experimental findings.

• Education & Experience:
  
  • PhD in Computational Chemistry, Biophysics, Biochemistry, Structural Biology, Computer Science, or a related field.
  • Technical depth in molecular modeling and structure-based drug design.
  • Strong hands-on experience with molecular docking and molecular dynamics simulations.
  • Experience with free energy methods (FEP, TI, or related approaches).
  • Experience modeling protein-ligand systems. Experience with cofolding methods is a plus.
  • Proficiency with modeling tools such as Schrödinger, OpenMM, OpenEye, AutoDock, AMBER, GROMACS, or similar platforms.
  • Experience with AI/ML and generative molecular design is a plus.
  • Experience in infectious disease, antibiotic discovery, or drug discovery is a plus.
• Core Competencies:
  
  • Strong technical depth in molecular modeling and structure-based drug design.
  • Ability to work cross-functionally with chemists, biologists, and multidisciplinary teams.
  • Strategic thinking and ability to connect modeling insights to broader program decisions.
  • Clear and effective communication skills. 

Perks:

• Competitive Compensation: Receive a competitive salary along with a comprehensive benefits package.
• Career Advancement: Grow your expertise and accelerate your career in a cutting-edge and rapidly evolving field.
• Innovative Environment: Collaborate within a dynamic and forward-thinking team, leveraging state-of-the-art tools and technologies.
• Purpose-Driven Work: Contribute to groundbreaking research tackling critical global health challenges, including antibiotic resistance. 

This is a full-time, fully remote position. Applicants must be legally authorized to work in the United States. 

Ready to join us in revolutionizing antibiotic discovery? Submit your resume to alden@pharebio.org, we would love to hear from you! 

It is the policy of Phare Bio to provide equal employment opportunity for all applicants and employees. The Company does not unlawfully discriminate on the basis of race, ethnicity, religion, sex, national origin, age, disability, genetics, or any other characteristic protected by federal, state, or local laws.