Computational Chemist - Research Scientist

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 dedicated to fostering a culture that values individuals, talents, partnerships, ideas, experiences, and different perspectives, recognizing their importance to the continued success of the Laboratory’s mission.

Pay Range

$168,780 -  $214,032 annually for SES.3

$202,500 - $256,824 annually for SES.4

Job Description

We have an opening for a Computational Chemist to conduct research in small molecule drug design and development, specifically with expertise in hit and lead optimization, software development, molecular dynamics simulations, and analysis. You will be an integral member of an interdisciplinary team, requiring regular communication.  You will be responsible for working with industrial partners to computationally design and develop all aspects of small molecule compounds to optimize potency, selectivity, and pharmacokinetics by using any existing computational methods or creating new software algorithms and writing code and creating innovative analysis tools.  You will work with a team of computational chemists, physicists, medicinal chemists and experimental biologist to design patentable drug candidates and create a novel computational capabilities to accelerate drug discovery.  This position is in the Biochemical and Biophysical Systems group of the Biosciences and Biotechnology Division.

Depending on your assignment, this position may offer a hybrid schedule, blending in-person and virtual presence. You may have the flexibility to work from home one or more days per week.

This position will be filled at either level based on knowledge and related experience as assessed by the hiring team. Additional job responsibilities (outlined below) will be assigned if hired at the higher level.

You will

• Conduct advanced independent research, working with sponsors, to design and develop small molecule drug candidates.
• Contribute to the software development for accelerating drug discovery.
• Perform and automate workflows on high performance computing for drug discovery.
• Develop new analytics to analyze results from complex simulations.
• 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 and Interact with senior project staff and management to influence programmatic decisions.
• Write proposals, secure funding, and establish independent research projects.
• Perform other duties as assigned.

Additional job responsibilities, at the SES.4 level

• Develop and build collaborations with external industrial partners to advance small molecule drug program.
• Evaluate, design, and develop new methods and protocols along the entire drug design pathway
• Evaluate patent space and develop new research programs around the existing patent space.

Qualifications

• Must be eligible to access the Laboratory in compliance with Section 3112 of the National Defense Authorization Act (NDAA).  See Additional Information section below for details.
• PhD in computer science, computational chemistry, computational physics or computational biology or equivalent combination of education and related experience.
• Significant experience in medical countermeasures against infectious disease.
• Industrial experience to design and develop small molecule drug candidates, leading to IND files, including leading technical teams.
• Significant experience at the postdoctoral or higher level in the protein dynamics, screening analytics, hit and lead optimization and DMPK property predictions.
• 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++ in a UNIX environment.
• Advanced ability to develop independent research projects as demonstrated through publication of peer-reviewed manuscripts in the field of molecular modeling and simulations.
• Ability to travel, as necessary, to interact with sponsors, customers and collaborators.
• Advanced written, verbal communication and interpersonal skills necessary to deliver presentations, prepare written reports and to interact with a diverse set of scientists, engineers, and other technical and administrative staff.

Additional qualifications at the SES.4 level

• Expert knowledge in the pharmaceutical industry.

• Expert knowledge and experience in designing drug candidates that have progressed to IND filing and clinical trial.

Qualifications We Desire

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

Additional Information

#LI-Hybrid

Position Information

This is a Flexible Term appointment, which is for a definite period not to exceed six years.  If final candidate is a Career Indefinite employee, Career Indefinite status may be maintained (should funding allow).

Why Lawrence Livermore National Laboratory?

• Included in 2025 Best Places to Work by Glassdoor!
• Flexible Benefits Package
• 401(k)
• Relocation Assistance
• Education Reimbursement Program
• Flexible schedules (*depending on project needs)
• Our values - visit https://www.llnl.gov/inclusion/our-values

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.) 

National Defense Authorization Act (NDAA)

The 2025 National Defense Authorization Act (NDAA), Section 3112, generally prohibits citizens of China, Russia, Iran and North Korea without dual US citizenship or legal permanent residence from accessing specific non-public areas of national security or nuclear weapons facilities.  The restrictions of NDAA Section 3112 apply to this position.  To be qualified for this position, Candidates must be eligible to access the Laboratory in compliance with Section 3112.

Pre-Employment Drug Test

External applicant(s) selected for this position must 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.

Wireless and Medical Devices

Per the Department of Energy (DOE), Lawrence Livermore National Laboratory must meet certain restrictions with the use and/or possession of mobile devices in Limited Areas. Depending on your job duties, you may be required to work in a Limited Area where you are not permitted to have a personal and/or laboratory mobile device in your possession.  This includes, but not limited to cell phones, tablets, fitness devices, wireless headphones, and other Bluetooth/wireless enabled devices.  

If you use a medical device, which pairs with a mobile device, you must still follow the rules concerning the mobile device in individual sections within Limited Areas.  Sensitive Compartmented Information Facilities require separate approval. Hearing aids without wireless capabilities or wireless that has been disabled are allowed in Limited Areas, Secure Space and Transit/Buffer Space within buildings.

How to identify fake job advertisements

Please be aware of recruitment scams where people or entities are misusing the name of Lawrence Livermore National Laboratory (LLNL) to post fake job advertisements. LLNL never extends an offer without a personal interview and will never charge a fee for joining our company. All current job openings are displayed on the Career Page under “Find Your Job” of our website. If you have encountered a job posting or have been approached with a job offer that you suspect may be fraudulent, we strongly recommend you do not respond.

To learn more about recruitment scams: https://www.llnl.gov/sites/www/files/2023-05/LLNL-Job-Fraud-Statement-Updated-4.26.23.pdf

Equal Employment Opportunity

We are an equal opportunity employer that is committed to providing all with a work environment free of discrimination and harassment. 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.

Reasonable Accommodation

Our goal is to create an accessible and inclusive experience for all candidates applying and interviewing at the Laboratory.  If you need a reasonable accommodation during the application or the recruiting process, please use our online form to submit a request. 

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.