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Frank Jensen

Force field modelling of conformational energies

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The ability of five different force fields (MM2, MM3, AMBER, OPLS, MMFF) to calculate relative conformational energies of seven molecules is compared to results at the MP2/aug-cc-pVTZ level. It is found that the quality of the results deteriorates as the polarity of the molecules increases for all force fields, strongly indicating that the use of fixed partial charges for representing the electrostatic interaction limits the accuracy that can be obtained.
Original languageEnglish
JournalMolecular Simulation
Volume30
Issue11-12
Pages (from-to)801-806
Number of pages6
ISSN0892-7022
DOIs
Publication statusPublished - 2004
Externally publishedYes

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