"Journal of Chemical Theory and Computation" . "273124" . . . . . . "9"^^ . "Salahub, D. R." . "Multilevel Fragment-Based Approach (MFBA): A Novel Hybrid Computational Method for the Study of Large Molecules" . . "1" . "P(LC512), Z(AV0Z40550506)" . . . "000273405700010" . . "US - Spojen\u00E9 st\u00E1ty americk\u00E9" . "RIV/61388963:_____/10:00352237!RIV11-MSM-61388963" . . "\u0158ez\u00E1\u010D, Jan" . "RIV/61388963:_____/10:00352237" . . . . "Multilevel Fragment-Based Approach (MFBA): A Novel Hybrid Computational Method for the Study of Large Molecules"@en . "Multilevel Fragment-Based Approach (MFBA): A Novel Hybrid Computational Method for the Study of Large Molecules"@en . "We present a novel method for the calculation of large molecules and systems, the multilevel fragment-based approach. It is based on dividing the system into small fragments followed by separate calculations of these fragments and the interactions between them. Unlike previous fragmentation-based methods, we use multiple computational methods for the individual calculations. Using an accurate method only to calculate local interactions and more approximate methods for interactions over larger distances, it is possible to achieve results very close to a more demanding fragmented calculation using the higher level method only. Formulation of first derivatives of the total energy within this fragmentation scheme is also presented and tested." . "2"^^ . . . "1"^^ . "fragmentation; linear scaling; QM/MM"@en . "6" . "1549-9618" . "We present a novel method for the calculation of large molecules and systems, the multilevel fragment-based approach. It is based on dividing the system into small fragments followed by separate calculations of these fragments and the interactions between them. Unlike previous fragmentation-based methods, we use multiple computational methods for the individual calculations. Using an accurate method only to calculate local interactions and more approximate methods for interactions over larger distances, it is possible to achieve results very close to a more demanding fragmented calculation using the higher level method only. Formulation of first derivatives of the total energy within this fragmentation scheme is also presented and tested."@en . . "[EE53A3D92684]" . "Multilevel Fragment-Based Approach (MFBA): A Novel Hybrid Computational Method for the Study of Large Molecules" . .