Postdoctoral Computational Chemist, Free Energy & MD

Merck; Boston (MA); On-site; USD 82,000 - 92,000; Full time

Benefits offered by this job

Annual bonus

Long-term incentive

Medical, dental, vision coverage

401(k)

Job summary

Merck in Boston, MA is seeking an Associate Scientist, Postdoctoral Fellow in Computational Chemistry to design and execute free energy calculations for protein-ligand systems. You will develop methods, analyze results, and contribute to internal workflows in a fast-paced research environment.

The successful candidate will have a PhD by Spring 2027 in chemistry/biophysics/biochemistry with a computational emphasis, strong MD experience (NAMD/AMBER/GROMACS), and Python programming skills.

Qualifications

• PhD or PhD by Spring 2027 in chemistry, biophysics, biochemistry or equivalent with computational emphasis.
• Strong expertise in molecular dynamics or related atomistic simulation methods.
• Proficiency in programming/scripting (Python preferred) and data analysis workflows.

Responsibilities

• Design, execute, and analyze free energy calculations of protein–ligand binding and biomolecular systems.
• Investigate analysis methods for maximal information from free energy results and its drivers of affinity.
• Interpret simulation results with experimental data and structure–activity relationships; contribute to workflows.

Skills

Molecular dynamics

Python

Data analysis

Statistics

Independent work

Publications

Communication

Collaborative research

FEP

Free energy calculations

Education

PhD in chemistry/biophysics/biochemistry with computational emphasis

Tools

NAMD

AMBER

GROMACS

Python

Job description

Merck in Boston, MA is seeking an Associate Scientist, Postdoctoral Fellow in Computational Chemistry to design and execute free energy calculations for protein-ligand systems. You will develop methods, analyze results, and contribute to internal workflows in a fast-paced research environment.

The successful candidate will have a PhD by Spring 2027 in chemistry/biophysics/biochemistry with a computational emphasis, strong MD experience (NAMD/AMBER/GROMACS), and Python programming skills.