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 an 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

• Chemistry
• Computational Chemistry
• Computational Methods
• Data Science
• Drug Design
• Drug Discovery Research
• Molecular Biophysics
• Molecular Dynamics (MD)
• Molecular Modeling
• Statistical Mechanics

• Salary range: $82,000-$92,000
• 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
• compassionate and sick days

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