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Associate Computational Chemistry Jobs (NOW HIRING)

Ecolab

Principal Chemist

Eagan, MN · On-site

$85.90K - $128.90K/yr

Develop, run, and interpret computational chemistry and molecular modeling approaches appropriate ... of our associates and their families.Click here to see our benefits. If you are viewing this ...

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Associate Computational Chemistry information

What are the key skills and qualifications needed to thrive as an Associate Computational Chemist, and why are they important?

To thrive as an Associate Computational Chemist, you need a strong background in chemistry, molecular modeling, and data analysis, typically supported by a relevant degree such as a PhD or MSc in chemistry, biochemistry, or a related field. Familiarity with computational tools like Schrödinger, Gaussian, MOE, and programming languages such as Python or R is essential, along with experience in molecular dynamics and quantum chemistry software. Strong problem-solving abilities, attention to detail, and effective communication skills help you collaborate with multidisciplinary teams and clearly present complex findings. These skills and qualities are crucial for successfully driving drug discovery and research projects by translating computational insights into actionable experimental strategies.

What are some common challenges faced by Associate Computational Chemists when collaborating with experimental teams?

Associate Computational Chemists often work closely with experimental chemists to validate predictions and design new compounds. One common challenge is effectively communicating complex computational results in a way that is actionable for experimental colleagues, especially when data may suggest unexpected outcomes. Additionally, aligning computational timelines with experimental priorities can require flexibility and proactive project management. Building strong interdisciplinary relationships and maintaining open communication channels are key to overcoming these challenges and driving successful project outcomes.

What are Associate Computational Chemists?

Associate Computational Chemists are entry- to mid-level professionals who use computer simulations, modeling, and theoretical methods to study chemical systems and predict molecular behavior. They often work closely with laboratory chemists to design experiments, analyze data, and help develop new materials or pharmaceuticals. Their role typically involves using specialized software to perform quantum mechanics, molecular dynamics, or cheminformatics calculations, supporting research projects in academia, industry, or government. This position usually requires a strong background in chemistry, computer science, and mathematics, as well as experience with programming and scientific computing.

What is the difference between Associate Computational Chemistry vs Computational Chemist?

AspectAssociate Computational ChemistryComputational Chemist
Required CredentialsBachelor's or Master's in Chemistry, Chemistry-related field, or Computational ChemistryBachelor's, Master's, or Ph.D. in Chemistry, Computational Chemistry, or related field
Work EnvironmentResearch labs, pharmaceutical companies, academia, industryResearch labs, pharmaceutical companies, academia, industry
Employer & Industry UsageEntry-level, supporting senior staff, data analysis, modelingMid to senior level, leading projects, developing models, data interpretation

Associate Computational Chemistry roles are typically entry-level positions supporting senior computational chemists. They focus on data analysis, modeling, and supporting research projects. Computational Chemists usually hold more experience or advanced degrees, leading modeling efforts and developing new computational methods. Both roles are common in research-driven industries like pharmaceuticals and academia, but the associate role is more focused on learning and supporting, while the computational chemist takes on more independent responsibilities.

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What are the most commonly searched types of Computational Chemistry jobs? The most popular types of Computational Chemistry jobs are:
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What job categories do people searching Associate Computational Chemistry jobs look for? The top searched job categories for Associate Computational Chemistry jobs are:
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Infographic showing various Associate Computational Chemistry job openings in the United States as of May 2026, with employment types broken down into 73% Full Time, 18% Part Time, and 9% Nights. Highlights an 100% Physical job distribution.
Postdoctoral Research Associate - Computational Structural Biology & Chemistry

Postdoctoral Research Associate - Computational Structural Biology & Chemistry

Iowa State University

Ames, IA • On-site

Full-time

Medical, Dental, Life, Retirement, PTO

This job post has expired today. Applications are no longer accepted.

Iowa State University rating

7.3

Company rating: 7.3 out of 10

Based on 84 frontline employees who took The Breakroom Quiz

304th of 528 rated colleges and universities

Job description

Position Title:
Postdoctoral Research Associate - Computational Structural Biology & Chemistry
Appointment Type:
Post Doc/Trainee
Job Description:
Summary of Duties and Responsibilities:
We are seeking two highly motivated Postdoctoral Research Associates in computational structural biology and computational chemistry. These positions focus on advancing molecular-level understanding of biomolecular systems through cutting-edge computational approaches.
Successful candidates will conduct research in protein biophysics, biomolecular simulations, and small-molecule modeling, with an emphasis on developing and applying computational methodologies. This includes molecular dynamics simulations, enhanced sampling techniques, free-energy calculations, and quantum-mechanical approaches such as density functional theory (DFT).
A key aspect of this role is contributing beyond standard software use-candidates will be expected to develop, modify, and validate computational methods, including force field parameterization and integration of quantum-derived parameters into simulation workflows.
The positions involve close collaboration with interdisciplinary teams working on proteins, enzymes, ligands, metals, and biomolecular design, bridging computational and experimental research.
Required Minimum Qualifications:
  • Ph.D. in Chemistry, Physics, or Chemical Engineering
  • Demonstrated expertise through peer-reviewed publications in protein biophysics, biomolecular simulations, computational chemistry, or related areas.

Preferred Qualifications:
  • Experience developing or modifying computational methods, including force field parameterization or algorithm development
  • Experience with molecular dynamics simulations, including enhanced sampling methods, free energy calculations, or density functional theory (DFT)
  • Proficiency with GPU-accelerated simulations and high-performance computing environments, including coarse-grained and all-atom modeling approaches
  • Experience integrating advanced techniques such as quantum mechanical calculations, reaction coordinate analysis, or AI/ML methods into structural biology or computational chemistry workflows

Department/Program & College Description:
The Nanovaccine Institute was founded at Iowa State University building upon core partnerships with the University of Iowa and the University of Nebraska Medical Center but has connections with public institutions and private industries across the United States through a consortium of members. Our purpose is to use nano-based technologies to tackle emergent diseases that have a devastating impact on human and animal health.
Department Unit/Website (if applicable):
nanovaccine.iastate.edu
Candidates must be legally authorized to work in the U.S. on an ongoing basis without sponsorship. Immigration sponsorship is not available for this position.
Application Instructions:
To apply for this position, please click on "Apply" and complete the Employment Application. Please be prepared to enter or attach the following:
Resume/Curriculum Vitae
Letter of Application/Cover Letter
Why Choose Iowa State University?
Iowa State Employees enjoy comprehensive health and work-life benefits, including medical and dental, as well as:
  • Retirement benefits including defined benefit and defined contribution plans
  • Generous vacation, holiday, and sick time and leave plans
  • Onsite childcare (Ames, Iowa)
  • Life insurance and long-term disability
  • Flexible Spending Accounts
  • Various voluntary benefits and discounts
  • Employee Assistance Program
  • Wellbeing program
  • Iowa State offers WorkFlex options for some positions. WorkFlex offers flexibility on when, where, and how you do your work. For more information, please speak with the Hiring Manager.

If you have questions regarding this application process, please email employment@iastate.edu, or call 515-294-4800 or Toll Free: 1-877-477-7485.
Proposed Start Date:
June 15, 2026
Number of Months Employed Per Year:
12 Month Work Period
Time Type:
Full time
Pay Grade:
Post Docs
Original Posting Date:
May 18, 2026
Posting Close Date:
May 25, 2026
Job Requisition Number:
R19225
Iowa State University does not discriminate on the basis of race, color, age, ethnicity, religion, national origin, pregnancy, sexual orientation, genetic information, sex, marital status, disability, or status as a U.S. Veteran. Inquiries regarding non-discrimination policies may be directed to Office of Equal Opportunity, 2680 Beardshear Hall, 515 Morrill Road, Ames, Iowa 50011, Tel. 515-294-7612, email eooffice@iastate.edu.
General ISU compensation information can be found on the University Human Resources website. Please note that this is only a list of ranges and individuals will be paid commensurate with qualifications.

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