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molecular mechanics |
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molecular mechanics [mə′lek·yə·lər mi′kan·iks] (physical chemistry) An empirical method of calculating the dynamics of molecules, in which bonds between atoms are represented by springs obeying Hooke's law, and additional terms representing bond angle bending, torsional interactions, and van der Waals-type interactions are included. Also known as force-field method. How to thank TFD for its existence? Tell a friend about us, add a link to this page, add the site to iGoogle, or visit webmaster's page for free fun content. |
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Representative areas include molecular mechanics and quantum mechanical calculations; polymerization reactions, polymer degradation, chemical and stereochemical structure; distribution functions, fluctuations, correlation functions; electronic structure; molecular dynamics of polymer chains; and polymers undergoing phase transitions, including liquid-crystalline phases. Goddard III at the California Institute for Technology for their entry "Design of Nanomechanical Fluid Control Valve Based on Functionalized Silicon Cantilevers: Coupling Molecular Mechanics and Classical Engineering Design. Dr Smellie comments, "We find this technique to be amenable to any class of molecule, and have shown through comparison to other techniques that the method does well at: a) covering low energy conformational space; and b) finding a good estimate to the global minimum conformer as measured by a molecular mechanics force field. |
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