Associate Scientist, Post Doc Fellow – Computational Chemistry
About The Position
Merck is seeking a highly motivated postdoctoral researcher with expertise in physics-based simulation and free energy perturbation (FEP) calculations to join its Modeling & Informatics (M&I) department in Boston, Massachusetts. The inclusive M&I team has approximately 50 computational chemists, cheminformaticians, data scientists, and machine learning specialists who use advanced capabilities to drive drug design. The fellow will research innovative free energy methods to support the discovery of better molecules. The postdoctoral fellow will work in a fast-paced, interdisciplinary drug discovery environment, gaining exposure to the pharmaceutical industry and the impact of computational chemistry. The role provides access to high-performance computing and modern computational chemistry software packages. The position is suited to a self-driven researcher interested in developing cutting-edge simulation methods with applications in drug discovery.
Requirements
- Must currently hold a Ph.D. or receive a Ph.D. no later than spring 2027.
- Ph.D. in chemistry, biochemistry, biophysics, or an equivalent field, 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, or GROMACS.
- Programming and scripting proficiency, preferably in 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.
Nice To Haves
- 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.
Responsibilities
- Design, execute, and analyze free energy calculations of protein-ligand binding and biomolecular systems.
- Investigate analysis methods to extract maximal information from free energy calculations, including 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 M&I workflows.
- Present scientific findings in internal meetings, at external conferences, and in scientific publications.
Benefits
- Annual bonus and long-term incentive, if applicable.
- Medical, dental, vision, healthcare, and other insurance benefits for employees and families.
- Retirement benefits, including a 401(k).
- Paid holidays, vacation, compassionate days, and sick days.
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What This Job Offers
Job Type
Full-time
Career Level
Entry Level
Education Level
Ph.D. or professional degree
