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Xiao, Gaoyi, van der Helm, Dick, Hider, Robert C., Rai, Bejeya L. (1996) Molecular Modeling Studies of a Ferric Hexadentate 3-Hydroxy-2(1H)-pyridinone Complex and an Analogue by Molecular Mechanics, Molecular Dynamics, and Free Energy Perturbation Simulations. The Journal of Physical Chemistry, 100 (6). 2345-2352 doi:10.1021/jp942640s

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Reference TypeJournal (article/letter/editorial)
TitleMolecular Modeling Studies of a Ferric Hexadentate 3-Hydroxy-2(1H)-pyridinone Complex and an Analogue by Molecular Mechanics, Molecular Dynamics, and Free Energy Perturbation Simulations
JournalThe Journal of Physical Chemistry
AuthorsXiao, GaoyiAuthor
van der Helm, DickAuthor
Hider, Robert C.Author
Rai, Bejeya L.Author
Year1996 (January)Volume100
Issue6
PublisherAmerican Chemical Society (ACS)
DOIdoi:10.1021/jp942640sSearch in ResearchGate
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Mindat Ref. ID8045134Long-form Identifiermindat:1:5:8045134:3
GUID0
Full ReferenceXiao, Gaoyi, van der Helm, Dick, Hider, Robert C., Rai, Bejeya L. (1996) Molecular Modeling Studies of a Ferric Hexadentate 3-Hydroxy-2(1H)-pyridinone Complex and an Analogue by Molecular Mechanics, Molecular Dynamics, and Free Energy Perturbation Simulations. The Journal of Physical Chemistry, 100 (6). 2345-2352 doi:10.1021/jp942640s
Plain TextXiao, Gaoyi, van der Helm, Dick, Hider, Robert C., Rai, Bejeya L. (1996) Molecular Modeling Studies of a Ferric Hexadentate 3-Hydroxy-2(1H)-pyridinone Complex and an Analogue by Molecular Mechanics, Molecular Dynamics, and Free Energy Perturbation Simulations. The Journal of Physical Chemistry, 100 (6). 2345-2352 doi:10.1021/jp942640s
In(1996, January) The Journal of Physical Chemistry Vol. 100 (6) American Chemical Society (ACS)

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Xiao, Gaoyi, van der Helm, Dick, Hider, Robert C., Dobbin, Paul S. (1995) Crystal Structure and Conformational Studies of the Ferric Hexadentate N,N,N-Tris[2-(3-hydroxy-2-oxo-1,2-dihydropyridin-1-yl)acetamido]ethylamine Complex (FeCP130) as a Specific Iron(III) Chelator. Inorganic Chemistry, 34 (5) 1268-1270 doi:10.1021/ic00109a038
Xiao, G., van der Helm, D., Goerlitz, F. H., Hider, R. C., Dobbin, P. S. (1993) Structures of 3-hydroxy-1-(2-methoxyethyl)-2-methyl-4-pyridinone, its hydrochloride and 1-ethyl-3-hydroxy-2-methyl-4-pyridinone hydrochloride hydrate. Acta Crystallographica Section C Crystal Structure Communications, 49 (9) 1646-1649 doi:10.1107/s0108270193001313
Grabuleda, Xavi, Ivanov, Petko, Jaime, Carlos (2003) Shuttling Process in [2]Rotaxanes. Modeling by Molecular Dynamics and Free Energy Perturbation Simulations. The Journal of Physical Chemistry B, 107 (31). 7582-7588 doi:10.1021/jp034658l
Eng-Wilmot, D. L., Rahman, A., Mendenhall, J. V., Grayson, S. L., Van der Helm, Dick (1984) Molecular structure of ferric neurosporin, a minor siderophore-like compound containing N.delta.-hydroxy-D-ornithine. Journal Of The American Chemical Society, 106 (5) 1285-1290 doi:10.1021/ja00317a019
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Piyamongkol, Sirivipa, Ma, Yong M., Kong, Xiao L., Liu, Zu D., Aytemir, Mutlu D., van der Helm, Dick, Hider, Robert C. (2010) Amido-3-hydroxypyridin-4-ones as Iron(III) Ligands. Chemistry - A European Journal, 16 (21). 6374-6381 doi:10.1002/chem.200902455
Palmer, Bruce J., Pfund, David M., Fulton, John L. (1996) Direct Modeling of EXAFS Spectra from Molecular Dynamics Simulations. The Journal of Physical Chemistry, 100 (32). 13393-13398 doi:10.1021/jp960160q
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