Computational Chemistry is the study of complex chemical problems using a combination of computer simulations, chemistry theory and information science. Also called cheminformatics, this field enables scientists to accurately analyze quantum data sets too complex to study without the aid of computational chemistry software. Computational chemistry software uses theoretical chemistry methods to calculate molecular properties and structures, often on a quantum level.
Cheminformatics helps computers and scientists communicate chemistry and understand how chemical processes work. Chemical reactions often happen so quickly scientists can only see the end result, not how or why they happen. Computational chemistry uses massive supercomputers to develop virtual models that show how chemical reactions and physical processes take place. This is done based on mathematical equations to predict how atoms arrange into chemical structures as well as how molecules move and transform.
Cheminformatics can provide detailed descriptions of quantum mechanical systems that prove challenging without the contributions of this field. Cheminformatics is often used to complement information gathered in chemical experiments. However, it occasionally also predicts yet unobserved chemical phenomena.
What Do Computational Chemists Do?
Computational chemists are problem solvers in a variety of chemistry disciplines. The use of computational chemistry software allows chemists to push beyond previous limitations in the field. Computational chemists will design, create, organize, manage, retrieve, analyze, disseminate, visualize and use chemical information in a variety of more specific chemical fields.
In some cases cheminformatics has evolved into more explicit fields of study such as molecular modeling, quantitative structure/activity relationships, chemometrics and molecular quantum mechanics. Cheminformatics applications include catalysis, drug development and computational chemistry databases.
Catalysis
Computational chemistry catalysis refers to the use of computational chemistry methods to study and predict the behavior of catalysts in chemical reactions. This allows researchers to analyze catalytic mechanisms, identify key factors affecting catalyst performance, and design new, more efficient catalysts without needing to perform every experiment physically. Using machine learning, computational chemists can often bypass calculating quantum mechanics and directly find possible outcomes.
Drug Development
Information technology management through fields like computational chemistry have become increasingly critical to the drug discovery and development process. Cheminformatics combines raw data with physical chemistry theory to allow for better and faster decision making in identifying the most promising chemical compounds and molecules for developing new drugs. Computational chemistry databases include libraries of thousands of possible drug candidates.
Computational Chemistry Databases
There are a number of computational chemistry databases that cheminformaticists use and contribute to:
- PubChem
- ChEMBL
- ChemSpider
- ChEBI
Each database catalogues many different molecular structures, some of which have been found in the natural world, others can be synthesized or are only theoretical. While each database has its own benefits and drawbacks, all provide access to chemical information like molecular structures, properties, and biological activities, allowing researchers to perform computational chemistry simulations and analysis.
What Does a Career as a Computational Chemist Look Like?
Computational chemistry is a strong field with a high demand in various industries, particularly pharmaceuticals. This is due to the growing reliance on computational modeling for drug discovery and materials science research. Not only are cheminformaticists in high demand, but there are a diverse range of roles across research and development, molecular design, data analysis and consulting services.
Chemists and Material Scientists
Chemists and material scientists conduct research to understand the properties of substances at the atomic and molecular levels. In computational chemistry, these scientists use computer simulations and modeling techniques to predict chemical behaviors and design new materials. Chemists and materials scientists are most frequently employed as scientific researchers and developers, in pharmaceutical and medicine manufacturing and in architecture, engineering and related fields. Due to the high demand for scientists in these fields, chemists and materials scientists have a faster-than-average projected job growth.
Biochemists and Biophysicists
Biochemists and biophysicists study the chemical processes within living organisms. They may use computational methods to model biological systems, analyze molecular interactions, and assist in drug design. They are most likely to be employed in scientific research and development, pharmaceutical and medicine manufacturing, and by colleges, universities and professional schools.
Chemical Engineers
Chemical engineers apply principles of chemistry, physics, and engineering to solve problems involving the production or use of chemicals. Computational chemistry can be a part of their work in optimizing chemical processes and designing efficient chemical reactors. They are often hired in chemical manufacturing, architectural engineering, and scientific research and development.
Computer and Information Research Scientists
These scientists invent and design new approaches to computing technology and find innovative uses for existing technology. In the context of computational chemistry, they may develop algorithms and software for molecular modeling and simulations. These types of researchers often work for federal, state and local governments, computer systems designers and scientific research and development services.
Data Scientists and Mathematical Science Occupations
Data scientists in this group analyze large datasets to extract insights, often using machine learning and statistical methods. In computational chemistry, they may analyze chemical data to identify trends or predict outcomes of chemical reactions. They often work in computer systems design, company and enterprise management, and for management, technical and scientific consulting services.
Environmental Scientists and Specialists
Environmental scientists work to protect the environment and human health. In computational chemistry, they may model environmental processes, such as pollutant behavior or the impact of chemicals on ecosystems. They often work for state governments, management, scientific and technical consulting services, as well as architectural and engineering services.
Medical Scientists
Medical scientists conduct research to improve human health. They may use computational chemistry to model biological systems, study drug interactions, or assist in developing new medications. They can work as scientific researchers and developers, for medical and diagnostic laboratories, and in pharmaceutical and medicine manufacturing.
Software Developers
Software developers design and create software programs. In the context of computational chemistry, they may develop specialized software for molecular modeling, simulations, or chemical data analysis. Software developers often find careers in computer systems design, with software publishers, or in company and enterprise management.
Operations Research Analysts
Operations research analysts use mathematical and analytical methods to help organizations solve problems. In computational chemistry, they may apply these techniques to optimize chemical processes or develop predictive models for chemical reactions. They may work managing companies and enterprises, in scientific and technical consulting, or in computer systems design.
Postsecondary Teachers (Chemistry, Biochemistry, or Related Fields)
These educators teach courses in chemistry, biochemistry, or related fields at the college or university level. They may also conduct research in computational chemistry, developing new methods or applying them to various chemical problems. Cheminformaticists who follow this path usually work for colleges, universities, professional schools and junior colleges.
How Much Do Computational Chemists Earn?
Cheminformatics salaries vary depending on their field and role within that field. The mean annual wage for a computational chemist ranges from $65,942 for entry-level to $87,655 on average and $150,000 for the top 10 percent. Job opportunities in these areas are expected to grow significantly faster than average in this decade. This makes the overall cheminformatics job outlook very promising for those interested in pursuing a computational chemist career.
Figures from Glassdoor, accessed February 2025.
| Occupation | Mean Entry-Level Salary (Payscale) | Mean Annual Salary (BLS) | Top 10 Percent (BLS) |
|---|---|---|---|
| Chemists | $53,324 | $95,560 | $149,550 |
| Biochemists | $57,949 | $120,310 | $175,790 |
| Chemical Engineers | $72,425 | $122,910 | $176,420 |
| Computer and Information Research Scientists | $96,658 | $157,160 | $233,110 |
| Data Scientists | $86,906 | $119,040 | $184,090 |
| Environmental Scientists | $48,260 | $86,710 | $133,660 |
| Medical Scientists | $77,166 | $100,890 | $168,020 |
| Software Developers | $68,041 | $138,110 | $208,620 |
| Operations Research Analysts | $66,009 | $95,600 | $148,920 |
| Postsecondary Teachers, Chemistry | $71,216 | $102,630 | $171,750 |
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Figures from payscale.com, accessed August 2024. Figures from U.S. Bureau of Labor Statistics (BLS), dated May 2023. |
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What Skills Do Computational Chemists Need?
A career in computational chemistry requires patience, logical thinking, and attention to detail. Computational chemists will need solid problem solving skills. They need to think critically and troubleshoot complex computational issues. They also have to interpret and analyze large datasets generated by simulations.
“People skills” are also important in this field. Computational chemists need to collaborate with other scientists, and they must be able to explain the results of their experiments to their customers. Strong communications skills, an outgoing nature, and the inclination to serve in an advisory role are great contributors to the success of a computational chemist.
Computational chemists will also need a strong mathematical background to understand the underlying theory of computational methods. They should develop a deep understanding of chemical knowledge and familiarity with quantum mechanics. They also benefit from programming skills, proficiency in computational chemistry software and knowledge of machine learning techniques.
What Tasks Do Computational Chemists Do?
Computational chemists use high-performance computing to solve problems and create simulations that require massive amounts of data. A computational chemist may develop computer models and simulations of chemical and biochemical processes and entities, as well as perform and interpret statistical analysis of large datasets. As part of those responsibilities, cheminformaticists will create visual representations of reaction pathways, molecular interactions or other phenomena.
Computational chemists may also characterize new compounds and processes to support patent claims, help develop synthesis processes and design experiments. Depending on their chosen field, a cheminformaticist or computational chemist may also be asked to provide customer service or sales support or teach courses training students in their work.
Computational Chemistry vs Cheminformatics
The terms computational chemistry and cheminformatics are often used interchangeably. These two areas are so closely tied together that it is not always relevant to distinguish between them. When a distinction is made between the two, cheminformatics is usually referred to as a part of computational chemistry whose models are not based on reproducing the real physics and chemistry by which the world works at the molecular level. Unlike other aspects of computational chemistry, cheminformatics is intended to simply produce useful models that can predict chemical and biological properties of compounds. This is based on two-dimensional (or sometimes three-dimensional) chemical structures of a molecule.
There are other ways of distinguishing between cheminformatics and computational chemistry. Cheminformatics emphasizes using computers to save or represent chemical formulas and physical and chemical properties. Computational chemistry emphasizes calculation based on physical principles such as quantum mechanics and classical mechanics. Computational chemistry uses those principles to calculate movement, reactions or physical or chemical properties for a system.
The Future of Computational Chemistry
Computational chemistry is expected to see significant improvements in predictive power as scientists integrate machine learning, artificial intelligence and quantum computing. This will allow for more accurate simulations of complex chemical systems. Advancing technology combined with chemical databases could give scientists the ability to seamlessly connect and simulate different levels of detail, from atomic to macroscopic scales.
Faster and more targeted experimental designs are expected to streamline the drug discovery process by rapidly identifying promising compounds with desired properties. Computational chemistry also has the potential to address sustainability concerns by optimizing chemical processes through computational modeling and developing environmentally friendly chemical processes. Cheminformatics also has a place in the future energy storage technologies and optimizing energy conversion processes.
In order to reach cheminformatics’ full potential, computational chemists must continue to build reliable and comprehensive chemical datasets to train machine learning models. The high computational demands of advanced simulations require access to powerful computing infrastructure. Those in the industry must also understand the underlying mechanisms behind complex AI predictions in order to build trust in the results computational chemists present.