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231225s2018 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.24918
|2 doi
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|a pubmed24n0917.xml
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|a (DE-627)NLM275226638
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|a (NLM)28850168
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|a DE-627
|b ger
|c DE-627
|e rakwb
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|a eng
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| 100 |
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|a Adam, Suliman
|e verfasserin
|4 aut
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|a Revised CHARMM force field parameters for iron-containing cofactors of photosystem II
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|c 2018
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
|b c
|2 rdamedia
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|a ƒa Online-Ressource
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|2 rdacarrier
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|a Date Completed 18.09.2019
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|a Date Revised 18.09.2019
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|a published: Print-Electronic
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|a Citation Status MEDLINE
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|a © 2017 Wiley Periodicals, Inc.
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|a Photosystem II is a complex protein-cofactor machinery that splits water molecules into molecular oxygen, protons, and electrons. All-atom molecular dynamics simulations have the potential to contribute to our general understanding of how photosystem II works. To perform reliable all-atom simulations, we need accurate force field parameters for the cofactor molecules. We present here CHARMM bonded and non-bonded parameters for the iron-containing cofactors of photosystem II that include a six-coordinated heme moiety coordinated by two histidine groups, and a non-heme iron complex coordinated by bicarbonate and four histidines. The force field parameters presented here give water interaction energies and geometries in good agreement with the quantum mechanical target data. © 2017 Wiley Periodicals, Inc
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|a Journal Article
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|a Research Support, Non-U.S. Gov't
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|a CHARMM force field
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4 |
|a heme
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4 |
|a non-heme iron
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4 |
|a parametrization
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|a photosystem II
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|a Coenzymes
|2 NLM
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| 650 |
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|a Photosystem II Protein Complex
|2 NLM
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| 650 |
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|a Iron
|2 NLM
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| 650 |
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7 |
|a E1UOL152H7
|2 NLM
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| 700 |
1 |
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|a Knapp-Mohammady, Michaela
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Yi, Jun
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Bondar, Ana-Nicoleta
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 39(2018), 1 vom: 05. Jan., Seite 7-20
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
1 |
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|g volume:39
|g year:2018
|g number:1
|g day:05
|g month:01
|g pages:7-20
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| 856 |
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|u http://dx.doi.org/10.1002/jcc.24918
|3 Volltext
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