Molecular mechanics calculation

Term · Chemistry · MLC-T-CHM-007505

A computational method that uses classical physics to model the potential energy surface of molecules, treating atoms as spheres connected by springs. This approach calculates molecular geometries and energies by minimizing a force field function that describes bond stretching, angle bending, and non-bonded interactions. It is widely applied to large biological molecules where quantum mechanical methods are computationally prohibitive.

Table 1. Record
Identifier	MLC-T-CHM-007505
Field	Chemistry
Subject	Organic and Biomolecular Chemistry
Synonyms	force-field calculation
References	PAC, 1994, 66, 1077. 'Glossary of terms used in physical organic chemistry (IUPAC Recommendations 1994)' on page 1142 (https://doi.org/10.1351/pac199466051077)
See also	Conformation; Deviation; Strain; Van der Waals forces

Record as JSON

{
  "id": "MLC-T-CHM-007505",
  "term": "Molecular mechanics calculation",
  "field": "Chemistry",
  "definition": "A computational method that uses classical physics to model the potential energy surface of molecules, treating atoms as spheres connected by springs. This approach calculates molecular geometries and energies by minimizing a force field function that describes bond stretching, angle bending, and non-bonded interactions. It is widely applied to large biological molecules where quantum mechanical methods are computationally prohibitive.",
  "synonyms": [
    "force-field calculation"
  ],
  "subject": "Organic and Biomolecular Chemistry",
  "see_also": [
    "conformation",
    "deviation",
    "strain",
    "van der Waals forces"
  ],
  "references": [
    "PAC, 1994, 66, 1077. 'Glossary of terms used in physical organic chemistry (IUPAC Recommendations 1994)' on page 1142 (https://doi.org/10.1351/pac199466051077)"
  ],
  "url": "https://mlchart.com/terminology/chemistry/molecular-mechanics-calculation/"
}

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