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Combined quantum and molecular mechanics calculations on metalloproteins.

Ryde, Ulf LU (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.
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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
id
8e36d141-42f5-4397-8e06-6db4659d121e (old id 128832)
date added to LUP
2007-07-17 13:46:47
date last changed
2018-07-08 03:24:21
@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          = {http://dx.doi.org/10.1016/S1367-5931(02)00016-9},
  volume       = {7},
  year         = {2003},
}