Finding minimum energy structures of molecules has far-reaching applications to fields across the sciences. Molecular mechanics and quantum mechanics are two computational methods used to allow a structure to relax and provide a conformational energy. The technique is easy to learn and implement, but difficult to master. Why optimize molecular...
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Finding minimum energy structures of molecules has far-reaching applications to fields across the sciences. Molecular mechanics and quantum mechanics are two computational methods used to allow a structure to relax and provide a conformational energy. The technique is easy to learn and implement, but difficult to master. Why optimize molecular geometries? Structure dictates function - 0:00 Molecular mechanics formalism - 1:24 When molecular mechanics isn't enough: enter quantum mechanics - 2:53 How can it go wrong? "Garbage In, Garbage Out" - 4:02 MM and QM rank energies differently - 4:35 QM vs. MM: A Case Study - 5:24 Music by Dj Grumble 1. alphawaves 2. PhD
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Last Updated: May 23, 2026
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