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.
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)