Data Engineering Specialist, Modeling

Job Description

About the Role We are seeking a highly skilled Data Engineering Specialist to support and enhance scientific workflows in the domain of Computational Chemistry within our IT division. This role focuses on co-developing, maintaining, and optimizing scientific workflows, databases, and HPC that enable computational chemistry, molecular modeling, and other research and development efforts. The ideal candidate will have hands-on experience with scientific software tools such as Grace, Amber and strong programming and analytical skills. You will work independently under general guidance and collaborate closely with senior engineers and domain scientists to ensure robust, scalable, and efficient data workflows that accelerate drug discovery and research. Key Responsibilities

• Design, develop, and maintain pipelines and workflows supporting computational chemistry, molecular modeling, applications.
• Work with molecular encoding formats such as SMILES notation and SDF molecular file formats; apply chemoinformatics methods to support data analysis and integration.
• Develop automation scripts for data processing tasks such as data averaging, user administration, and workflow automation.
• Troubleshoot software and data issues related to scientific workflows and databases.
• Participate in research and development of scientific software projects
• Collaborate with computational chemists, bioinformaticians, and senior data engineers to understand data requirements and translate them into scalable engineering solutions.
• Document data engineering processes, workflows, and best practices.
• Stay current with advances in data engineering technologies, scientific software, and HPC computing relevant to biopharma research.

Required Qualifications

• Bachelor's or Master's degree in Computer Science, Bioinformatics, Chemistry, or a related field.
• Proven experience working with scientific software such as Schrödinger, Amber, and Grace.
• Strong proficiency in Python programming, including experience with libraries for data processing and automation.
• Familiarity with molecular encoding formats (SMILES, SDF) and chemoinformatics methods.
• Experience developing automation scripts for data processing and user administration.
• Experience in user administration, training, and technical support.
• Experience with HPC software development and integration, including Python, Fortran, MPI, Git, job schedulers, and Linux.
• Experience with tools such as PySpark, R Shiny, PyTorch or similar.
• Ability to work independently with minimal supervision while collaborating effectively with cross-functional teams.
• Strong problem-solving skills and attention to detail.
• Excellent communication skills to document and share technical information clearly.

Preferred Qualifications

• Experience with cloud platforms (AWS, Azure, GCP) and containerization (Docker, Singularity, Apptainer).
• Familiarity with database technologies (SQL, NoSQL) and data versioning tools.
• Knowledge of molecular modeling, computational chemistry, or related scientific domains.
• Experience with workflow management tools (e.g., Airflow, Nextflow).

What We Offer

• Opportunity to work at the cutting edge of biopharma research and drug discovery.
• Collaborative and innovative work environment.
• Professional development and growth opportunities.
• Competitive salary and benefits package.

Required Skills:

Business Intelligence (BI), Data Analysis, Database Administration, Data Engineering, Data Management, Data Modeling, Data Visualization, Design Applications, Microsoft Azure, Software Development

Preferred Skills:

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Merck & Co., Inc., Rahway, NJ, USA, also known as Merck Sharp & Dohme LLC, Rahway, NJ, USA, does not accept unsolicited assistance from search firms for employment opportunities. All CVs / resumes submitted by search firms to any employee at our company without a valid written search agreement in place for this position will be deemed the sole property of our company.  No fee will be paid in the event a candidate is hired by our company as a result of an agency referral where no pre-existing agreement is in place. Where agency agreements are in place, introductions are position specific. Please, no phone calls or emails. 

Employee Status:

Regular

Relocation:

VISA Sponsorship:

Travel Requirements:

Flexible Work Arrangements:

Hybrid

Shift:

Valid Driving License:

Hazardous Material(s):

Job Posting End Date:

11/24/2025

*A job posting is effective until 11:59:59PM on the day BEFORE the listed job posting end date. Please ensure you apply to a job posting no later than the day BEFORE the job posting end date.

Requisition ID:R363805

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