Title: molecular modeling
Long Title: IUPAC Gold Book - molecular modeling
DOI: 10.1351/goldbook.MT06971
Status: current

Definition
Molecular modeling is the investigation of molecular structures and properties using computational chemistry and graphical visualization techniques in order to provide a plausible three-dimensional representation under a given set of circumstances.

Related Term
- computational chemistry: https://dev.goldbook.iupac.org//terms/view/CT06952

Source
- PAC, 1997, 69, 1137. 'Glossary of terms used in computational drug design (IUPAC Recommendations 1997)' on page 1147 (https://doi.org/10.1351/pac199769051137)

Other Outputs
- html: https://dev.goldbook.iupac.org/terms/view/MT06971/html
- json: https://dev.goldbook.iupac.org/terms/view/MT06971/json
- xml: https://dev.goldbook.iupac.org/terms/view/MT06971/xml

Citation: Citation: 'molecular modeling' in IUPAC Compendium of Chemical Terminology, 5th ed. International Union of Pure and Applied Chemistry; 2025. Online version 5.0.0, 2025. 10.1351/goldbook.MT06971
License: The IUPAC Gold Book is licensed under Creative Commons Attribution-ShareAlike CC BY-SA 4.0 International (https://creativecommons.org/licenses/by-sa/4.0/) for individual terms.
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Disclaimer: The International Union of Pure and Applied Chemistry (IUPAC) is continuously reviewing and, where needed, updating terms in the Compendium of Chemical Terminology (the IUPAC Gold Book). Users of these terms are encouraged to include the version of a term with its use and to check regularly for updates to term definitions that you are using.
Accessed: 2025-07-13T10:11:17+00:00