Computational Chemist - Postdoctoral Researcher

Lawrence Livermore National Laboratory
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Job 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.

Pay Range:

$108,840 Annually 

Please note that the pay range information is a general guideline only. Many factors are taken into consideration when setting starting pay including education, experience, the external labor market, and internal equity.

Job Description

NOTE: This is a two-year Postdoctoral appointment with the possibility of extension to a maximum of three years.

We have an opening for a highly motivated Postdoctoral Researcher to conduct research in enzyme catalysis and small molecule drug discovery with expertise in molecular modeling and simulations of biological systems, free energy calculations, and quantum mechanical calculations. You will be an integral member of an interdisciplinary team working with computational chemists, and experimental chemists and biologists. You will be responsible for investigating the mechanism of brain proteins and searching for hit compounds or designing compounds to inhibit/promote function. You will present your work regularly and publish your research and findings, which includes occasional domestic travel. This position is in the Biochemical and Biophysical Systems group of the Biosciences and Biotechnology Division.

You will

  • Conduct advanced independent research to investigate the mechanism of brain proteins and design small molecule to inhibit/promote function.
  • Perform and automate high throughput molecular dynamics simulations and free energy calculations to predict small molecular binding.
  • Develop new analytics to analyze results from complex biology experiments and simulations.
  • Work 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 to sponsors.
  • Develop new and innovative research methods relevant to the needs of Laboratory programs and/or external funding agencies.
  • Contribute to proposals and statements of work.
  • Publish research results in peer-reviewed scientific or technical journals and present results at external conferences, seminars and/or technical meetings, which requires travel.
  • Perform other duties as assigned.


  • PhD in computational biology, computational physics, computer science, or computational chemistry.
  • Knowledge and significant experience in protein function prediction, protein-ligand binding, molecular dynamics simulations, and free energy calculations.
  • Experience in quantum mechanical calculation, hybrid quantum mechanics/ molecular mechanics (QM/MM) simulations, and enzyme catalysis
  • Ability to work independently on defined research projects, as well as a member of a team with a diverse set of scientists, engineers, and other technical and administrative staff.
  • 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 collaborators.

Qualifications We Desire

  • Experience in machine learning.
  • Experience in collaborating with experimental biologists.
  • Experience in automated analysis and data visualization.

Additional Information

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

Position Information

This is a Postdoctoral appointment with the possibility of extension to a maximum of three years, open to those who have been awarded a PhD at time of hire date.

Why Lawrence Livermore National Laboratory?

  • Flexible Benefits Package
  • 401(k)
  • Relocation Assistance
  • Education Reimbursement Program
  • Flexible schedules (*depending on project needs)
  • Inclusion, Diversity, Equity and Accountability (IDEA) - visit
  • Our core beliefs - visit 
  • Employee engagement - visit

Company Info.

Lawrence Livermore National Laboratory

Lawrence Livermore National Laboratory (LLNL) is a research institution, It's primary mission is to strengthen the United States' security by developing and applying advanced science, engineering, and technology in the areas of national security, nuclear deterrence, and stockpile stewardship. The laboratory is also involved in fundamental research and development in fields such as energy, biomedicine, materials science, and environmental science.

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    Livermore, CA, USA
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Lawrence Livermore National Laboratory is currently hiring Postdoctoral Researcher Jobs in Livermore, CA, USA with average base salary of $108,840 - $108,840 / Year.

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