Associate Principal Scientist, Molecular Modeling
Merck
June 26, 2026
Remote friendly (West Point, PA)
United States
Clinical Research and Development
Associate Principal Scientist – Digital Insights (DSCS Digital Technologies)
Primary Responsibilities
- Execute atomistic molecular modeling and molecular dynamics simulations.
- Apply predictive approaches for pharmaceutical characterization.
- Use data science workflows to address pipeline challenges across modalities (initial emphasis on biologics).
- Generate data analysis and visualization workflows; provide input on dashboards, reports, and data exports.
- Influence definition of digital strategy.
- Lead/manage projects (scope, stakeholder alignment, milestones, on-time delivery).
- Partner with business stakeholders to gather requirements for data/digital solutions with pipeline impact.
- Collaborate across scientists and stakeholders; publish and present research.
Education Minimum Requirements
- Ph.D. (Computational Chemistry/Chemistry/Biochemistry/Engineering/Data Science/Math/Physics/Biology/Pharmaceutical Sciences or related) + 4+ years relevant experience; or
- M.S. + 6+ years; or
- B.S. + 8+ years.
Required Experience & Skills
- Atomistic modeling experience (antibodies + at least one other modality).
- Molecular dynamics of multi-component systems.
- Computational platforms: Rosetta, Gromacs, Amber, Schrodinger, MOE, Gaussian, AlphaFold, etc.
- Programming: R and/or Python; Posit/RStudio/Jupyter.
- Data visualization tools: Shiny/Spotfire/Dash/PowerBI/Streamlit/Tableau.
- Excellent communication; work independently and collaboratively.
Preferred Experience & Skills
- Multi-scale (coarse-grained) modeling; ML/GenAI; formulation design experience; chemical matter development; industry impact; dashboard/report/export development.
Benefits (if applicable)
- Annual bonus/long-term incentive (if applicable) and comprehensive benefits (medical/dental/vision, retirement/401(k), paid time off).
Application
- Apply at https://jobs.merck.com/us/en (deadline listed on posting).
Primary Responsibilities
- Execute atomistic molecular modeling and molecular dynamics simulations.
- Apply predictive approaches for pharmaceutical characterization.
- Use data science workflows to address pipeline challenges across modalities (initial emphasis on biologics).
- Generate data analysis and visualization workflows; provide input on dashboards, reports, and data exports.
- Influence definition of digital strategy.
- Lead/manage projects (scope, stakeholder alignment, milestones, on-time delivery).
- Partner with business stakeholders to gather requirements for data/digital solutions with pipeline impact.
- Collaborate across scientists and stakeholders; publish and present research.
Education Minimum Requirements
- Ph.D. (Computational Chemistry/Chemistry/Biochemistry/Engineering/Data Science/Math/Physics/Biology/Pharmaceutical Sciences or related) + 4+ years relevant experience; or
- M.S. + 6+ years; or
- B.S. + 8+ years.
Required Experience & Skills
- Atomistic modeling experience (antibodies + at least one other modality).
- Molecular dynamics of multi-component systems.
- Computational platforms: Rosetta, Gromacs, Amber, Schrodinger, MOE, Gaussian, AlphaFold, etc.
- Programming: R and/or Python; Posit/RStudio/Jupyter.
- Data visualization tools: Shiny/Spotfire/Dash/PowerBI/Streamlit/Tableau.
- Excellent communication; work independently and collaboratively.
Preferred Experience & Skills
- Multi-scale (coarse-grained) modeling; ML/GenAI; formulation design experience; chemical matter development; industry impact; dashboard/report/export development.
Benefits (if applicable)
- Annual bonus/long-term incentive (if applicable) and comprehensive benefits (medical/dental/vision, retirement/401(k), paid time off).
Application
- Apply at https://jobs.merck.com/us/en (deadline listed on posting).