calculation-based molecular modeling

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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.

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