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

0352237 - ÚOCHB 2011 RIV US eng J - Journal Article
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. E-ISSN 1549-9626
R&D Projects: GA MŠMT LC512
Institutional research plan: CEZ:AV0Z40550506
Keywords : fragmentation * linear scaling * QM/MM
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 5.138, year: 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.
Permanent Link: http://hdl.handle.net/11104/0191794