Perspective: multi-configurational methods in bio-inorganic chemistry
Jørgensen, Frederik K. ; Delcey, Mickaël G. LU
and Hedegård, Erik D.
LU
(2024)
In Physical Chemistry Chemical Physics
26(25).
p.17443-17455
- Abstract
Transition metal ions play crucial roles in the structure and function of numerous proteins, contributing to essential biological processes such as catalysis, electron transfer, and oxygen binding. However, accurately modeling the electronic structure and properties of metalloproteins poses significant challenges due to the complex nature of their electronic configurations and strong correlation effects. Multiconfigurational quantum chemistry methods are, in principle, the most appropriate tools for addressing these challenges, offering the capability to capture the inherent multi-reference character and strong electron correlation present in bio-inorganic systems. Yet their computational cost has long hindered wider adoption, making... (More)
Transition metal ions play crucial roles in the structure and function of numerous proteins, contributing to essential biological processes such as catalysis, electron transfer, and oxygen binding. However, accurately modeling the electronic structure and properties of metalloproteins poses significant challenges due to the complex nature of their electronic configurations and strong correlation effects. Multiconfigurational quantum chemistry methods are, in principle, the most appropriate tools for addressing these challenges, offering the capability to capture the inherent multi-reference character and strong electron correlation present in bio-inorganic systems. Yet their computational cost has long hindered wider adoption, making methods such as density functional theory (DFT) the method of choice. However, advancements over the past decade have substantially alleviated this limitation, rendering multiconfigurational quantum chemistry methods more accessible and applicable to a wider range of bio-inorganic systems. In this perspective, we discuss some of these developments and how they have already been used to answer some of the most important questions in bio-inorganic chemistry. We also comment on ongoing developments in the field and how the future of the field may evolve.
(Less)
- author
- Jørgensen, Frederik K.
; Delcey, Mickaël G.
LU
and Hedegård, Erik D.
LU
- organization
- publishing date
- 2024-06-07
- type
- Contribution to journal
- publication status
- published
- subject
- in
- Physical Chemistry Chemical Physics
- volume
- 26
- issue
- 25
- pages
- 13 pages
- publisher
- Royal Society of Chemistry
- external identifiers
-
- pmid:38868993
- scopus:85196028457
- ISSN
- 1463-9076
- DOI
- 10.1039/d4cp01297f
- language
- English
- LU publication?
- yes
- additional info
- Publisher Copyright: © 2024 The Royal Society of Chemistry.
- id
- 83718bb1-123d-47e5-a0c7-7cb29bd46673
- date added to LUP
- 2024-08-31 09:53:05
- date last changed
- 2024-10-26 16:45:01
@article{83718bb1-123d-47e5-a0c7-7cb29bd46673,
abstract = {{<p>Transition metal ions play crucial roles in the structure and function of numerous proteins, contributing to essential biological processes such as catalysis, electron transfer, and oxygen binding. However, accurately modeling the electronic structure and properties of metalloproteins poses significant challenges due to the complex nature of their electronic configurations and strong correlation effects. Multiconfigurational quantum chemistry methods are, in principle, the most appropriate tools for addressing these challenges, offering the capability to capture the inherent multi-reference character and strong electron correlation present in bio-inorganic systems. Yet their computational cost has long hindered wider adoption, making methods such as density functional theory (DFT) the method of choice. However, advancements over the past decade have substantially alleviated this limitation, rendering multiconfigurational quantum chemistry methods more accessible and applicable to a wider range of bio-inorganic systems. In this perspective, we discuss some of these developments and how they have already been used to answer some of the most important questions in bio-inorganic chemistry. We also comment on ongoing developments in the field and how the future of the field may evolve.</p>}},
author = {{Jørgensen, Frederik K. and Delcey, Mickaël G. and Hedegård, Erik D.}},
issn = {{1463-9076}},
language = {{eng}},
month = {{06}},
number = {{25}},
pages = {{17443--17455}},
publisher = {{Royal Society of Chemistry}},
series = {{Physical Chemistry Chemical Physics}},
title = {{Perspective: multi-configurational methods in bio-inorganic chemistry}},
url = {{http://dx.doi.org/10.1039/d4cp01297f}},
doi = {{10.1039/d4cp01297f}},
volume = {{26}},
year = {{2024}},
}