Combined quantum and molecular mechanics calculations on metalloproteins.
(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:
https://lup.lub.lu.se/record/128832
- author
- Ryde, Ulf LU
- organization
- publishing date
- 2003
- 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}}, }