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Computational Chemist

Mid-Senior Level | Full-time
Physical Life Sciences | livermore, CA | 02/05/2022

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Company Description

Join us and make YOUR mark on the World!

Are you interested in joining some of the brightest talent in the world to strengthen the United States’ security? Come join Lawrence Livermore National Laboratory (LLNL) where our employees apply their expertise to create solutions for BIG ideas that make our world a better place.

We are committed to a diverse and equitable workforce with an inclusive culture that values and celebrates the diversity of our people, talents, ideas, experiences, and perspectives. This is essential to innovation and creativity for continued success of the Laboratory’s mission.

Job Description

Science and Technology on a Mission!
For more than 60 years, the Lawrence Livermore National Laboratory (LLNL) has applied science and technology to make the world a safer place.  

We have an opening for a highly motivated Staff Scientist to conduct research in drug design and development, specifically with expertise in molecular modeling and simulations of biological systems and quantum mechanical calculations for cheminformatics. You will be an integral member of an interdisciplinary team working with pharmaceutical and biotechnology companies.  You will be responsible for searching for hit compounds, optimizing lead compounds, and predicting useful properties of the small molecules of interest.  You will work with a team of computational biologists, chemists, and experimental biologist to enable innovative solutions toward delivering an efficacious Investigative New Drug entity.  This position is in the Biochemical and Biophysical Systems group of the Biosciences and Biotechnology Division.

In this role you will

  • Conduct advanced independent research to predict small molecule binding to proteins and drug design.
  • Perform and automate high throughput molecular dynamics simulations to predict protein function.
  • Develop new analytics to analyze results from complex biology experiments and simulations.
  • Develop collaborations with external partners (Universities, Industry, other National Laboratories) to advance computational biology simulation efforts.
  • Prepare complex and detailed weekly progress reports to support project needs and deadlines. Prepare complex written analyses and verbal briefings, and present research results at corporate meetings.
  • Develop new and innovative research methods relevant to the needs of Laboratory programs and/or external funding agencies
  • Write proposals, secure funding, and establish independent research projects.
  • Interact with senior project staff and management to influence programmatic decisions.
  • Perform other duties as assigned.


  • PhD in Computer Science, Computational Biology, Computational Physics or Computational Chemistry or equivalent combination of education and related experience.
  • Advanced knowledge and significant experience in a broad spectrum of R&D in drug design and development .
  • Significant experience at the postdoctoral or higher level in the field of molecular dynamics simulations, quantum mechanical calculation, cheminformatics, and enzymatic mechanisms.
  • Ability to work independently on defined research projects, as well as a member of a team.  
  • Advanced computer skills including programming experience with perl, python, or C++, preferably in a UNIX environment.
  • Ability to develop independent research projects as demonstrated through publication of peer-reviewed manuscripts.
  • Ability to travel, as necessary, to interact with sponsors, customers and collaborators.

Qualifications We Desire

  • Experience collaborating with experimental biologists
  • Experience in machine learning

Additional Information

All your information will be kept confidential according to EEO guidelines.

Position Information

This is a Flexible Term appointment, which is for a definite period not to exceed six years.

Why Lawrence Livermore National Laboratory?

  • Included in 2022 Best Places to Work by Glassdoor!
  • Work for a premier innovative national Laboratory
  • Comprehensive Benefits Package
  • Flexible schedules (*depending on project needs)
  • Collaborative, creative, inclusive, and fun team environment

Learn more about our company, selection process, position types and security clearances by visiting our Career site

COVID-19 Vaccination Mandate

LLNL demonstrates its commitment to public safety by requiring that all new Laboratory employees be immunized against COVID-19 unless granted an accommodation under applicable state or federal law. This requirement will apply to all new hires including those who will be working on site, as well as those who will be teleworking.

Security Clearance

None required.  However, if your assignment is longer than 179 days cumulatively within a calendar year, you must go through the Personal Identity Verification process.  This process includes completing an online background investigation form and receiving approval of the background check.  (This process does not apply to foreign nationals.)  For additional information, please see DOE Order 472.2

Pre-Employment Drug Test

External applicant(s) selected for this position will be required to pass a post-offer, pre-employment drug test. This includes testing for use of marijuana as Federal Law applies to us as a Federal Contractor.

Pre-Placement Medical Exam

A job related pre-placement medical examination may be required.

Equal Employment Opportunity

LLNL is an affirmative action and equal opportunity employer that values and hires a diverse workforce. All qualified applicants will receive consideration for employment without regard to race, color, religion, marital status, national origin, ancestry, sex, sexual orientation, gender identity, disability, medical condition, pregnancy, protected veteran status, age, citizenship, or any other characteristic protected by applicable laws.

If you need assistance and/or a reasonable accommodation during the application or the recruiting process, please submit a request via our online form

California Privacy Notice

The California Consumer Privacy Act (CCPA) grants privacy rights to all California residents. The law also entitles job applicants, employees, and non-employee workers to be notified of what personal information LLNL collects and for what purpose. The Employee Privacy Notice can be accessed here.

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