computational chemistry

USAGE SUMMARY

The phrase "computational chemistry" is correct and usable in written English.
It can be used in contexts related to the field of chemistry that involves the use of computer simulations and models to study chemical systems. Example: "Researchers in computational chemistry are developing new algorithms to predict molecular behavior."

✓ Grammatically correct

Science

News & Media

Human-verified examples from authoritative sources

Exact Expressions

59 human-written examples

Part mathematical theory, part computational chemistry, with a bit of dabbling in the molecular biology and genetics lab.

The Guardian

This prize highlights the increasing role that theoretical and computational chemistry are playing in this area of science.

The Guardian

Richards spent 10 years at the coalface of computational chemistry before the pharmaceutical industry started taking an interest in his work.

The Guardian

computational chemistry.

Journal of Cheminformatics

CML for computational chemistry.

Journal of Cheminformatics

computational chemistry data   5.

Journal of Cheminformatics

Computational chemistry and molecular modeling studies.

Chemistry Central Journal

title="Computational chemistry concepts - CompChem concepts".

Journal of Cheminformatics

Computational chemistry from the Quixote project.

Journal of Cheminformatics

<h:p>Top level dictionary for computational chemistry</h:p>.

Journal of Cheminformatics

Today computational chemistry is an integral part of pharmaceutical research.

Journal of Cheminformatics

Expert writing Tips

Best practice

When writing about "computational chemistry", specify the level of theory or computational method used (e.g., density functional theory, molecular dynamics) for clarity and reproducibility.

Common error

Avoid using "computational chemistry" and theoretical chemistry interchangeably. While related, theoretical chemistry encompasses a broader range of theoretical frameworks, while "computational chemistry" specifically involves using computer simulations to solve chemical problems.

Linguistic Context

The phrase "computational chemistry" functions primarily as a noun phrase, often acting as a subject or object within a sentence. Ludwig AI confirms that it is usable in written English. It denotes a specific field of study that utilizes computational methods to solve chemical problems.

Expression frequency: Very common

Frequent in

Science

87%

News & Media

9%

Formal & Business

4%

Less common in

Wiki

0%

Encyclopedias

0%

Reference

0%

Ludwig's WRAP-UP

In summary, "computational chemistry" is a grammatically correct and very common noun phrase referring to the use of computation to predict the structure, properties and reactions of molecules. Ludwig AI validates its proper usage in written English. It is primarily used in formal and scientific contexts, particularly within scientific literature. Related phrases include "theoretical chemistry" and "molecular modeling". When using this term, ensure you specify the level of theory or method for clarity. Avoid confusion with theoretical chemistry, which is a broader field. Top authoritative sources include the Journal of Cheminformatics and Chemistry Central Journal.

More alternative expressions

Phrases that express similar concepts, ordered by semantic similarity:

theoretical chemistry

Focuses more on the theoretical aspects and mathematical foundations of chemistry.

molecular modeling

Emphasizes the creation and manipulation of molecular representations.

cheminformatics

Highlights the application of informatics techniques to chemical problems.

quantum chemistry

Specifically deals with the application of quantum mechanics to chemical systems.

molecular simulation

Focuses on simulating the behavior of molecules over time.

in silico chemistry

Refers to performing chemical experiments and simulations on a computer.

computer-aided chemistry

Emphasizes the use of computers as tools in chemical research.

numerical chemistry

Highlights the numerical methods used in chemical calculations.

digital chemistry

Refers to the application of digital technologies to chemical processes.

applied quantum mechanics

Highlights the application of quantum mechanics to specific real-world problems.

FAQs

How is "computational chemistry" used in drug discovery?

"Computational chemistry" is used to model the interactions between drug candidates and target molecules, predict their binding affinities, and optimize their structures for improved efficacy. It helps in identifying promising drug candidates and reducing the time and cost of traditional drug development.

What are some common applications of "computational chemistry"?

"Computational chemistry" is used in various applications, including predicting molecular properties, simulating chemical reactions, designing new materials, studying enzyme mechanisms, and analyzing spectroscopic data.

What is the relationship between "computational chemistry" and "theoretical chemistry"?

"Computational chemistry" is a subfield of "theoretical chemistry" that uses computational methods to solve chemical problems. While "theoretical chemistry" encompasses a broader range of theoretical frameworks, "computational chemistry" focuses on applying these theories using computer simulations.

What skills are needed to work in "computational chemistry"?

Working in "computational chemistry" requires a strong background in chemistry, mathematics, and computer science. Key skills include knowledge of quantum mechanics, statistical mechanics, programming, and experience with computational software packages.