Job Details - Molecular Modeler-Computational Chemist - 35834337 | Frederick National Laboratory Talent Network
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Molecular Modeler-Computational Chemist in Frederick, MD

Location: Frederick, MD
Career Level: Entry Level
Industries: Healthcare, Pharmaceutical, Biotech


Molecular Modeler-Computational Chemist

Job ID: req1463
Employee Type: exempt full-time
Facility: Frederick: Ft Detrick
Location: PO Box B, Frederick, MD 21702 USA

The Frederick National Laboratory is a Federally Funded Research and Development Center (FFRDC) sponsored by the National Cancer Institute (NCI) and operated by Leidos Biomedical Research, Inc.  The lab addresses some of the most urgent and intractable problems in the biomedical sciences in cancer and AIDS, drug development and first-in-human clinical trials, applications of nanotechnology in medicine, and rapid response to emerging threats of infectious diseases.

Our core values of accountability, compassion, collaboration, dedication, integrity, and versatility serve as a guidepost for how we do our work every day in serving the public's interest.  

 Position Overview:


Frederick National Laboratory is dedicated to improving human health through the discovery and innovation in the biomedical sciences, focusing on cancer, AIDS and emerging infectious diseases. 

The Biomedical Informatics and Data Science (BIDS) Directorate works collaboratively and helps to fulfill the Frederick National Laboratory's mission in the areas of biomedical informatics and data science by developing and applying world-leading data science and computing technologies to basic and applied biomedical research challenges, supporting critical operations, developing and delivering national data resources, and employing leading-edge software and data science to enable and advance clinical trials.

The Advanced Biomedical and Computational Science (ABCS) group is a part of the BIDS within Leidos Biomedical Research as a technological hub of translational scientists with expertise in structural biology, biology, chemistry, imaging, and informatics. ABCS develops state-of-the-art technologies in large scale data modeling, analysis, and integration and supports the scientific research at the Frederick National Lab by helping translate scientific questions to technical solutions for cancer and biomedical research.


The Computational Scientist is responsible for conducting support and development activities in areas such as computer aided drug-discovery, drug design, homology modeling, molecular dynamics, statistical analysis and related methods and procedures using open source solutions to support current and future needs in areas relevant to cancer and HIV research and clinical studies.

  • Maintain and document ABCS molecular modeling, structural biology, computational chemistry and chemoinformatics software tools and services
  • Apply ABCS molecular modeling, structural biology, computational chemistry and chemoinformatics software tools and services to fulfill scientific requirements
  • Develop molecular modeling, structural biology, computational chemistry or chemoinformatics software tools and services


This position may be filled with a Computational Scientist II or Computational Scientist III commensurate with the selected candidates experience. 

To be considered for this position, you must minimally meet the knowledge, skills, and abilities listed below:

  • Possession of a degree (from an accredited college or university according to the Council for Higher Education Accreditation ) in chemistry, physical-chemistry, biochemistry, biophysics or computational sciences (in a field related to chemistry, physical-chemistry, biochemistry or biology) with demonstrated  experience in the application of molecular modeling tools to biology, chemistry or biomedical problems or a related field
  • Level II - two (2) years of accredited relevant experience
    • Additional qualifying experience may be substituted for the required education
  • Level III- five (5) years of accredited relevant experience
    • Solid track record of publications
    • Publication track record may be substituted for equivalent qualifying experience
  • Must be able to obtain and maintain a security clearance


Candidates with these desired skills will be given preferential consideration:

  • Experience with molecular modeling, computational chemistry and chemoinformatics tools and concepts
  • Experience with scientific software development under Linux and Mac OS environments
  • Familiarity with common programming and scripting languages such as C/C++ and R
  • Experience with working with others on team
  • Experience with self-guided learning in a rapidly evolving technical environment
  • Possession of an advanced degree such as MS and PhD


  • Hands on experience of large scale computational tasks in HPC environments
  • Hands on experience with molecular dynamics tools and programs such as GROMACS
  • Hands on experience with homology modeling tools and programs such as Rosetta
  • Hands on experience with in-silico drug design, pharmacophore modeling and in-silico screening

Equal Opportunity Employer (EOE) | Minority/Female/Disabled/Veteran (M/F/D/V) | Drug Free Workplace (DFW)


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