Senior Computational Scientist

    Senior Computational Scientist

    Website Axle Informatics

    Position Title:  Senior Computational Scientist

    Job ID: 2022-2913

    Company: Axle Informatics

    Location: US-MD-Rockville

    No. of Positions: 1

    Estimated Salary: $100,000 – $140,000 per year

    Job LocationDate Posted: 22 June 2022


    Axle Informatics is a scientific research and information technology company that offers innovative computer services, informatics, and bioresearch solutions to research centers and healthcare organizations around the globe. With expertise in software engineering, bioinformatics, molecular research, and program management, we focus on developing and applying technological tools and scientific techniques to empower the world of research. We work with some of the top research organizations and facilities in the country including multiple institutes at the National Institutes of Health (NIH).

    Job Description

    We are looking for a Senior Computational Scientist to support projects at the NIH. The position will be based in North Bethesda, Maryland. We are looking for a skilled and motivated scientist with expertise in molecular modeling, software design, and algorithm development.  The successful applicant will be involved with developing a next-generation open source molecular modeling platform to facilitate high throughput screening, drug discovery, and other molecular modeling efforts across the NIH.

    The Senior Computational Scientist will contribute to the design and creation of tools and interfaces which enable the execution of large-scale drug discovery pipelines on our integrated computational platform. This involves developing robust advanced sampling tools for molecular simulation to help accelerate preclinical drug discovery projects through automated and efficient binding free energy calculations. The new libraries will be part of a rapid decision-making platform to advance lead molecules to the clinic and facilitate high-throughput screening to help scientists study unexplored biologically active chemical space.

    The ideal candidate will have some experience in a modern computational chemistry domain as well as significant software engineering craft. They will work with the molecular modeling team and other domain experts to translate their needs into requirements for the platform. They will participate in software design and documentation; stay current with scientific and technical literature; stay informed about new approaches and technologies, including participation in conferences, and/or workshops; and independently locate and utilize scientific resources.


    • Senior Computational Scientist will participate in scientific-related needs assessment, as well as facilitate the implementation of the molecular modeling platform.
    • Lead the design and development of robust advanced sampling algorithms (e.g. funnel metadynamics) into the molecular modeling platform.
    • Create and maintain an API which integrates multiple open source simulation and virtual screening packages.
    • Act as an expert technical and scientific resource for software development staff in all phases of the development and implementation process
    • Containerize and deploy developed software on internal cloud computing platforms.


    The ideal candidate will have:

    • A PhD degree or equivalent in computer science, computer engineering, bioengineering, statistics, chemical engineering, life sciences, or related STEM fields. Or equivalent practical experience.
    • Expertise in implementing advanced sampling algorithms such as metadynamics, free energy perturbation, and weighted ensemble methods.
    • Advanced programming skills with intricate knowledge of at least Python and/or modern C++.
    • Demonstrated ability to write high-quality, production-ready code (readable, well-tested, with well-designed APIs).
    • Familiarity with cheminformatic and bioinformatic tools and libraries such as RDKit and PubChem.
    • Familiarity with cloud computing services (AWS, GCP, or Azure).
    • Experience implementing systems and supporting non-technical scientific staff.
    • A high level of attention to detail.
    • A strong work ethic, and the ability to design projects within diverse research areas and datasets.
    • Excellent oral and written communication skills in English, and record keeping skills.


    • Paid Time Off (PTO)
    • 10 Paid Federal holidays
    • Various wellness programs
    • Employee Referral Bonus Program (ERBP)
    • Vision coverage through Cigna national network
    • Dental coverage through Cigna national network
    • 401(K) with significant company match & no vesting period
    • Short and Long-Term Disability coverage (paid by company)
    • Competitive salaries with opportunity for performance bonuses
    • Discount plan for pet care, legal services, & identify theft protection
    • Basic Life and AD&D coverage (paid by company; option to purchase additional coverage)
    • Medical coverage through UHC national network (option to choose between 3 available plans)
    • Flexible Spending Accounts:
      • Healthcare (FSA)
      • Parking Reimbursement Account (PRK)
      • Dependent Care Assistant Program (DCAP)
      • Transportation Reimbursement Account (TRN)

    The diversity of Axle’s employees is a tremendous asset. We are firmly committed to providing equal opportunity in all aspects of employment and will not tolerate any illegal discrimination or harassment based age, race, gender, religion, national origin, disability, marital status, covered veteran status, sexual orientation, status with respect to public assistance, and other characteristics protected under state, federal, or local law and to deter those who aid, abet, or induce discrimination or coerce others to discriminate.

    Accessibility: If you need an accommodation as part of the employment process please contact:


    Disclaimer: The above description is meant to illustrate the general nature of work and level of effort being performed by individual’s assigned to this position or job description. This is not restricted as a complete list of all skills, responsibilities, duties, and/or assignments required. Individuals may be required to perform duties outside of their position, job description or responsibilities as needed.

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