Details
| Original language | English |
|---|---|
| Article number | 164105 |
| Journal | The journal of chemical physics |
| Volume | 155 |
| Issue number | 16 |
| Publication status | Published - 25 Oct 2021 |
Abstract
We present a flexible formulation for energy-based molecular fragmentation schemes. This framework does not only incorporate the majority of existing fragmentation expansions but also allows for flexible formulation of novel schemes. We further illustrate its application in multi-level approaches and for electronic interaction energies. For the examples of small water clusters, a small protein, and protein-protein interaction energies, we show how this flexible setup can be exploited to generate a well-suited multi-level fragmentation expansion for the given case. With such a setup, we reproduce the electronic protein-protein interaction energy of ten different structures of a neurotensin and an extracellular loop of its receptor with a mean absolute deviation to the respective super-system calculations below 1 kJ/mol.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- General Physics and Astronomy
- Chemistry(all)
- Physical and Theoretical Chemistry
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In: The journal of chemical physics, Vol. 155, No. 16, 164105, 25.10.2021.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - A unified and flexible formulation of molecular fragmentation schemes
AU - Hellmers, Janine
AU - König, Carolin
N1 - Funding Information: This work was supported by the Deutsche Forschungsgemein-schaft (DFG) through the Emmy Noether Young Group Leader Programme (Project No. KO 5423/1-1). We further thank Michael Schulz for technical support and Nghia Nguyen Thi Minh for proof reading of the manuscript.
PY - 2021/10/25
Y1 - 2021/10/25
N2 - We present a flexible formulation for energy-based molecular fragmentation schemes. This framework does not only incorporate the majority of existing fragmentation expansions but also allows for flexible formulation of novel schemes. We further illustrate its application in multi-level approaches and for electronic interaction energies. For the examples of small water clusters, a small protein, and protein-protein interaction energies, we show how this flexible setup can be exploited to generate a well-suited multi-level fragmentation expansion for the given case. With such a setup, we reproduce the electronic protein-protein interaction energy of ten different structures of a neurotensin and an extracellular loop of its receptor with a mean absolute deviation to the respective super-system calculations below 1 kJ/mol.
AB - We present a flexible formulation for energy-based molecular fragmentation schemes. This framework does not only incorporate the majority of existing fragmentation expansions but also allows for flexible formulation of novel schemes. We further illustrate its application in multi-level approaches and for electronic interaction energies. For the examples of small water clusters, a small protein, and protein-protein interaction energies, we show how this flexible setup can be exploited to generate a well-suited multi-level fragmentation expansion for the given case. With such a setup, we reproduce the electronic protein-protein interaction energy of ten different structures of a neurotensin and an extracellular loop of its receptor with a mean absolute deviation to the respective super-system calculations below 1 kJ/mol.
UR - http://www.scopus.com/inward/record.url?scp=85118577415&partnerID=8YFLogxK
U2 - 10.1063/5.0059598
DO - 10.1063/5.0059598
M3 - Article
VL - 155
JO - The journal of chemical physics
JF - The journal of chemical physics
SN - 0021-9606
IS - 16
M1 - 164105
ER -