Format:
Online-Ressource
ISSN:
1439-7641
Content:
Abstract: We present a density‐based adaptive quantum mechanical/molecular mechanical (DBA‐QM/MM) method, whereby molecules can switch layers from the QM to the MM region and vice versa. The adaptive partitioning of the molecular system ensures that the layer assignment can change during the optimization procedure, that is, on the fly. The switch from a QM molecule to a MM molecule is determined if there is an absence of noncovalent interactions to any atom of the QM core region. The presence/absence of noncovalent interactions is determined by analysis of the reduced density gradient. Therefore, the location of the QM/MM boundary is based on physical arguments, and this neatly removes some empiricism inherent in previous adaptive QM/MM partitioning schemes. The DBA‐QM/MM method is validated by using a water‐in‐water setup and an explicitly solvated l‐alanyl–l‐alanine dipeptide.
In:
volume:15
In:
number:15
In:
year:2014
In:
pages:3218-3225
In:
extent:8
In:
ChemPhysChem, Weinheim : Wiley-VCH Verl., [2000]-, 15, Heft 15 (2014), 3218-3225 (gesamt 8), 1439-7641
Language:
English
DOI:
10.1002/cphc.201402105
URN:
urn:nbn:de:101:1-2023011004311578016484
URL:
https://doi.org/10.1002/cphc.201402105
URL:
https://nbn-resolving.org/urn:nbn:de:101:1-2023011004311578016484
URL:
https://d-nb.info/1277630410/34
URL:
https://doi.org/10.1002/cphc.201402105
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