MLchartDataset catalogue

Molecular modeling

Term · Chemistry · MLC-T-CHM-007508

A collection of computational techniques used to simulate the behavior of molecules and molecular systems. These methods employ classical or quantum mechanical principles to predict molecular structures, energies, and interactions. Molecular modeling is extensively applied in drug discovery, materials science, and biochemistry to understand and design chemical systems.

Table 1. Record
IdentifierMLC-T-CHM-007508
FieldChemistry
SubjectChemistry and Human Health
ReferencesPAC, 1997, 69, 1137. 'Glossary of terms used in computational drug design (IUPAC Recommendations 1997)' on page 1147 (https://doi.org/10.1351/pac199769051137)
See alsoComputational chemistry
Record as JSON 
{
  "id": "MLC-T-CHM-007508",
  "term": "Molecular modeling",
  "field": "Chemistry",
  "definition": "A collection of computational techniques used to simulate the behavior of molecules and molecular systems. These methods employ classical or quantum mechanical principles to predict molecular structures, energies, and interactions. Molecular modeling is extensively applied in drug discovery, materials science, and biochemistry to understand and design chemical systems.",
  "subject": "Chemistry and Human Health",
  "see_also": [
    "computational chemistry"
  ],
  "references": [
    "PAC, 1997, 69, 1137. 'Glossary of terms used in computational drug design (IUPAC Recommendations 1997)' on page 1147 (https://doi.org/10.1351/pac199769051137)"
  ],
  "url": "https://mlchart.com/terminology/chemistry/molecular-modeling/"
}

Record 7,965 of 13,676 in Chemistry terminology (MLC-0109). Request the full dataset.