calculation-based molecular modeling

calculation-based molecular modeling

[‚kal·kyə′lā·shən ¦bāst mə′lek·yə·lər ′mäd·əl·iŋ]
(physical chemistry)
The use of computers, together with theoretical chemistry and mathematical expressions, to describe the structure of molecules and predict the most favorable conformation of a molecule or to calculate the energy of interaction between two molecules.