Associate Scientist, Post Doc Fellow – Computational Chemistry

We are seeking a highly motivated postdoctoral researcher with expertise in physics‑based simulation and free energy perturbation (FEP) calculations to join our Modeling & Informatics (M&I) department in Boston, MA, USA. Our M&I team is a inclusive group of approximately 50 computational chemists, cheminformaticians, data scientists, and machine learning specialists who employ state‑of‑the‑art capabilities to drive drug design. Join us to research innovative free energy methods to aid the discovery of better molecules.

• Design, execute, and analyze free energy calculations of protein‑ligand binding and biomolecular systems
• Investigate analysis methods for maximal information extraction from free energy calculations, including the atomic drivers of affinity
• Interpret simulation results in the context of experimental data and structure‑activity relationships
• Participate in methods development, investigate and implement novel computational methods, and contribute to internal workflows for M&I
• Present scientific findings via internal meetings, external conferences, and scientific publications

• Must currently hold a PhD OR
• Receive a Ph.D. no later than spring 2027
• Ph.D. in chemistry, biochemistry, biophysics, or equivalent with a computational emphasis

• Strong expertise in molecular dynamics or related atomistic simulation methods, including experience with one or more simulation packages such as NAMD, AMBER, GROMACS
• Proficiency in programming/scripting, preferably Python, and familiarity with data analysis workflows
• Solid understanding of statistical mechanics, thermodynamics, and molecular interactions
• Demonstrated ability to work independently and collaboratively in a research environment
• Strong oral and written communication skills, with a proven publication record in computational chemistry or related journals

• Experience with enhanced sampling methods, free energy calculations, or alchemical approaches
• Familiarity with protein‑ligand binding, protein dynamics, membrane systems, or nucleic acid simulations
• Exposure to high‑performance computing environments and parallel computing
• Experience with automated simulation pipelines or workflow orchestration

As a postdoctoral fellow at our research laboratories, you will be exposed to a fast‑paced, interdisciplinary drug discovery environment with opportunities to learn about the pharmaceutical industry and the impact of computational chemistry. You will have access to High Performance Computing and modern computational chemistry software packages. We are looking for a self‑driven individual with a desire to research cutting‑edge simulation methods to impact drug discovery.

The salary range for this role is: $82,000-$92,000

This is the lowest to highest salary we in good faith believe we would pay for this role at the time of this posting. An employee’s position within the salary range will be based on several factors including, but not limited to relevant education, qualifications, certifications, experience, skills, geographic location, government requirements, and business or organizational needs.

The successful candidate will be eligible for annual bonus and long‑term incentive, if applicable.

We offer a comprehensive package of benefits. Available benefits include medical, dental, vision healthcare and other insurance benefits (for employee and family), retirement benefits, including 401(k), paid holidays, vacation, and compassionate and sick days.

Chemistry, Computational Chemistry, Computational Methods, Data Science, Drug Design, Drug Discovery Research, Molecular…