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Associate Computational Chemistry Jobs (NOW HIRING)

Virginia Tech

Postdoctoral Associate

Blacksburg, VA

Postdoctoral Associate Apply now Back to search results Job no: 536321 Work type: Research Faculty ... computational chemistry, machine learning, and agentic science. This full-time appointment is ...

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Associate Computational Chemistry information

What is an associate computational chemist?

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 are the key skills and qualifications needed to thrive as an associate computational chemist?

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 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.

Is computational chemistry in demand?

Computational chemistry is in demand across industries such as pharmaceuticals, materials science, and chemical research, as companies seek to accelerate drug discovery and product development using modeling and simulation tools. The role of an Associate Computational Chemist often requires proficiency in software like Gaussian or Schrödinger and a strong background in chemistry and programming. Growing reliance on data analysis and high-performance computing continues to increase job opportunities in this field.

What can you do with an associate computational chemistry degree?

An associate computational chemistry degree prepares individuals for entry-level roles such as laboratory technician, research assistant, or computational analyst in pharmaceutical, chemical, or biotech industries. It provides foundational skills in chemistry, programming, and data analysis, often utilizing tools like molecular modeling software. These roles typically require strong analytical skills and familiarity with scientific software environments.
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Associate Computational Chemistry jobs near you
Infographic showing various Associate Computational Chemistry job openings in the United States as of August 2026, with employment types broken down into 1% As Needed, 68% Full Time, 29% Part Time, 1% Temporary, and 1% Contract. Highlights an 97% Physical, 1% Hybrid, and 2% Remote job distribution.

Senior Associate Scientist, Molecular Data

Terray Therapeutics, Inc.

Remote

$120K - $182K/yr

Full-time

Medical, Dental, Vision, Life, Retirement

Re-posted 24 days ago

Job description

Company Overview: Terray Therapeutics is a venture-backed biotechnology company where scientists and engineers build together to transform how small-molecule drugs are discovered and developed. By combining our nanotechnology, experimental science, machine learning, and automation, we leverage Terray's ability to generate and learn from scale proprietary chemical data to discover novel medicines for patients in need.
At Terray, you will work alongside pioneers and experts in artificial intelligence, chemistry, drug discovery, automation, and nanotechnology in deeply interconnected workflows where computational and experimental teams continuously learn from one another. Our platform, EMMI (Experimentation Meets Machine Intelligence), powers iterative cycles of molecular design and wet-lab experimentation that rapidly improve our understanding of biochemical interactions and guide the next generation of discoveries.
Our teams support both an internal immunology pipeline and partnerships across a broad range of therapeutic areas. The work here is highly collaborative, fast-moving, and grounded in the belief that breakthroughs happen when strong science, thoughtful technology, and great people work closely together.
Position Summary: Terray is currently seeking a motivated and creative senior associate data scientist. As an integral member of our Computational and Data Sciences (CDS) team, the candidate will be responsible for analyzing and visualizing data from our computational discovery platforms.
The core responsibilities of this position are:
  • Collaborate with project teams in applying platform tools to identify and prioritize hits for follow-up synthesis, testing, and pipeline progression
  • Work closely with computational and assay teams to perform hit validation analyses to evaluate how tArray platform binding profiles translate to off-platform assays
  • Partner with screening teams to develop and refine target-specific screening strategies

Experience and Qualifications: Part of Terray's success is nurtured by a hands-on work environment where everyone is accountable, vested in a vision of excellence, and actively taking part in the success of the business. Terray supports a positive work environment where employees can feel engaged, recognized, and empowered to be creative.
Required Qualifications:
  • BS/MS in Cheminformatics, Pharmaceutical Chemistry, Medicinal Chemistry, Computational Chemistry, data science or a related scientific discipline with a strong interest in programming and data-driven research
  • Understanding of chemical structures, molecular properties, and compound profiling in the context of high-throughput screening and hit identification
  • Experience with cheminformatics or scientific software tools (e.g., RDKit, Spotfire)
  • Strong problem-solving and data analysis skills with the ability to communicate scientific insights effectively
  • Working knowledge of Python for scientific data analysis, automation and workflow support including experience with libraries such as pandas, numpy, scipy and matplotlib
  • Knowledge of SQL for querying custom tables for internal workflows
  • Familiarity with Linux environments and version control tools (e.g., Git)
  • Exposure to machine learning methods such as clustering, regression, or pattern recognition is a plus

Compensation Details: $120,000 - $182,000 annually, depending on experience. Terray's salary ranges are designed to be competitive and are benchmarked against market base salary plus bonus within our industry and market. We align pay to role scope, skill level, and impact.
We invest heavily in benefits because taking care of our people matters. Our programs are benchmarked at the top of the Southern California market and designed to provide meaningful support across every stage of life. Benefits include participation in the Company's stock option plan, a 3% retirement safe harbor contribution, fully paid health, dental, and vision insurance for our employees, spouse, partner, and families, as well as above-market life insurance, disability coverage, and much more to explore during the offer process.

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