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Combined quantum and molecular mechanics calculations on metalloproteins.

Ryde, Ulf LU orcid (2003) In Current Opinion in Chemical Biology 7(1). p.136-142
Abstract
The combination of quantum mechanics and molecular mechanics (QM/MM) methods is one of the most promising approaches to study the structure, function and properties of proteins. The number of QM/MM applications on metalloproteins is steadily increasing, especially studies with density functional methods on redox-active metal centres. Recent developments include new parameterised methods to treat covalent bonds between the quantum and classical systems, methods to obtain free energy from QM/MM results, and the combination of quantum chemistry and protein crystallography.
Please use this url to cite or link to this publication:
author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Current Opinion in Chemical Biology
volume
7
issue
1
pages
136 - 142
publisher
Elsevier
external identifiers
  • pmid:12547438
  • wos:000180868900020
  • scopus:0037304303
ISSN
1879-0402
DOI
10.1016/S1367-5931(02)00016-9
language
English
LU publication?
yes
additional info
The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039)
id
8e36d141-42f5-4397-8e06-6db4659d121e (old id 128832)
date added to LUP
2016-04-01 11:56:52
date last changed
2023-01-24 02:30:54
@article{8e36d141-42f5-4397-8e06-6db4659d121e,
  abstract     = {{The combination of quantum mechanics and molecular mechanics (QM/MM) methods is one of the most promising approaches to study the structure, function and properties of proteins. The number of QM/MM applications on metalloproteins is steadily increasing, especially studies with density functional methods on redox-active metal centres. Recent developments include new parameterised methods to treat covalent bonds between the quantum and classical systems, methods to obtain free energy from QM/MM results, and the combination of quantum chemistry and protein crystallography.}},
  author       = {{Ryde, Ulf}},
  issn         = {{1879-0402}},
  language     = {{eng}},
  number       = {{1}},
  pages        = {{136--142}},
  publisher    = {{Elsevier}},
  series       = {{Current Opinion in Chemical Biology}},
  title        = {{Combined quantum and molecular mechanics calculations on metalloproteins.}},
  url          = {{https://lup.lub.lu.se/search/files/135491324/51_me_qmmm_rev.pdf}},
  doi          = {{10.1016/S1367-5931(02)00016-9}},
  volume       = {{7}},
  year         = {{2003}},
}