About: Multilevel Fragment-Based Approach (MFBA): A Novel Hybrid Computational Method for the Study of Large Molecules

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	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. 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)
Title	Multilevel Fragment-Based Approach (MFBA): A Novel Hybrid Computational Method for the Study of Large Molecules Multilevel Fragment-Based Approach (MFBA): A Novel Hybrid Computational Method for the Study of Large Molecules (en)
skos:prefLabel	Multilevel Fragment-Based Approach (MFBA): A Novel Hybrid Computational Method for the Study of Large Molecules Multilevel Fragment-Based Approach (MFBA): A Novel Hybrid Computational Method for the Study of Large Molecules (en)
skos:notation	RIV/61388963:_____/10:00352237!RIV11-MSM-61388963
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(LC512), Z(AV0Z40550506)
http://linked.open...iv/cisloPeriodika	1
http://linked.open...vai/riv/dodaniDat	2011
http://linked.open...aciTvurceVysledku	Řezáč, Jan
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Ústav organické chemie a biochemie AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	273124
http://linked.open...ai/riv/idVysledku	RIV/61388963:_____/10:00352237
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	fragmentation; linear scaling; QM/MM (en)
http://linked.open.../riv/klicoveSlovo	fragmentation linear scaling QM/MM
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[EE53A3D92684]
http://linked.open...i/riv/nazevZdroje	Journal of Chemical Theory and Computation
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	2 (xsd:int)
http://linked.open...vavai/riv/projekt	Center for biomolecules and complex molecular systems
http://linked.open...UplatneniVysledku	2010
http://linked.open...v/svazekPeriodika	6
http://linked.open...iv/tvurceVysledku	Řezáč, Jan Salahub, D. R.
http://linked.open...ain/vavai/riv/wos	000273405700010
http://linked.open...n/vavai/riv/zamer	Regulace biologických procesů: Chemické modulátory vybraných systémů významných pro medicínu a zemědělství
issn	1549-9618
number of pages	9 (xsd:int)
is http://linked.open...avai/riv/vysledek of	Multilevel Fragment-Based Approach (MFBA): A Novel Hybrid Computational Method for the Study of Large Molecules Multilevel Fragment-Based Approach (MFBA): A Novel Hybrid Computational Method for the Study of Large Molecules Multilevel Fragment-Based Approach (MFBA): A Novel Hybrid Computational Method for the Study of Large Molecules

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