Postdoc in Computational Chemistry: Free-Energy & MD Methods

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

Benefits offered by this job

Medical, dental, vision

401(k) retirement benefits

Paid holidays

Vacation

Compassionate and sick days

Job summary

Merck & Co. in Boston, MA invites applications for Associate Scientist, Postdoctoral Fellow – Computational Chemistry in the Modeling & Informatics (M&I) department.

The incumbent will design and run free energy calculations to probe protein–ligand binding and contribute to method development and publications. Required PhD with computational emphasis and experience in MD simulations (NAMD/AMBER/GROMACS), Python scripting, and solid statistical mechanics knowledge.

Qualifications

• PhD in chemistry/biophysics or related field with computational emphasis.
• PhD expected by spring 2027 is acceptable.

Responsibilities

• Design, execute, and analyze free energy calculations for protein-ligand systems.
• Investigate methods to maximize information from free energy calculations.
• Interpret results in context of experimental data and SAR.
• Contribute to method development and internal workflows.
• Present findings at meetings, conferences, and publications.

Skills

Molecular dynamics

Programming Python

Statistical mechanics

Independent work

Communication skills

Education

PhD in chemistry/biophysics

Tools

NAMD

AMBER

GROMACS

Job description

Merck & Co. in Boston, MA invites applications for Associate Scientist, Postdoctoral Fellow – Computational Chemistry in the Modeling & Informatics (M&I) department.

The incumbent will design and run free energy calculations to probe protein–ligand binding and contribute to method development and publications. Required PhD with computational emphasis and experience in MD simulations (NAMD/AMBER/GROMACS), Python scripting, and solid statistical mechanics knowledge.