Počet záznamů: 1

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

  1. 1.
    0352237 - UOCHB-X 2011 RIV US eng J - Článek v odborném periodiku
    Řezáč, Jan - Salahub, D. R.
    Multilevel Fragment-Based Approach (MFBA): A Novel Hybrid Computational Method for the Study of Large Molecules.
    Journal of Chemical Theory and Computation. Roč. 6, č. 1 (2010), s. 91-99 ISSN 1549-9618
    Grant CEP: GA MŠk LC512
    Výzkumný záměr: CEZ:AV0Z40550506
    Klíčová slova: fragmentation * linear scaling * QM/MM
    Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
    Impakt faktor: 5.138, rok: 2010

    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.
    Trvalý link: http://hdl.handle.net/11104/0191794