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Quantum mechanics/molecular mechanics

Term · Chemistry · MLC-T-CHM-009763

A computational approach that combines quantum mechanics (QM) for a chemically reactive region of a system with molecular mechanics (MM) for the larger, less reactive surrounding environment. This hybrid method allows for accurate description of bond breaking and formation while efficiently treating the bulk of the system. QM/MM methods are widely used in enzyme catalysis and condensed phase simulations.

Table 1. Record
IdentifierMLC-T-CHM-009763
FieldChemistry
SubjectOrganic and Biomolecular Chemistry
SynonymsQC/MM
ReferencesPAC, 2007, 79, 293. 'Glossary of terms used in photochemistry, 3rd edition (IUPAC Recommendations 2006)' on page 406 (https://doi.org/10.1351/pac200779030293)
See alsoChromophore
Record as JSON
{
  "id": "MLC-T-CHM-009763",
  "term": "Quantum mechanics/molecular mechanics",
  "field": "Chemistry",
  "definition": "A computational approach that combines quantum mechanics (QM) for a chemically reactive region of a system with molecular mechanics (MM) for the larger, less reactive surrounding environment. This hybrid method allows for accurate description of bond breaking and formation while efficiently treating the bulk of the system. QM/MM methods are widely used in enzyme catalysis and condensed phase simulations.",
  "synonyms": [
    "QC/MM"
  ],
  "subject": "Organic and Biomolecular Chemistry",
  "see_also": [
    "chromophore"
  ],
  "references": [
    "PAC, 2007, 79, 293. 'Glossary of terms used in photochemistry, 3rd edition (IUPAC Recommendations 2006)' on page 406 (https://doi.org/10.1351/pac200779030293)"
  ],
  "url": "https://mlchart.com/terminology/chemistry/quantum-mechanics-molecular-mechanics/"
}

Record 10,374 of 13,676 in Chemistry terminology (MLC-0109). Request the full dataset.