Hydration of iron–porphyrins: ab initio quantum mechanical charge field molecular dynamics simulation study
2017 ◽
Vol 19
(45)
◽
pp. 30822-30833
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Keyword(s):
The ab initio quantum mechanical charge field molecular dynamics (QMCF-MD) simulation approach was successfully applied to Fe2+–P and Fe3+–P in water to evaluate their structural, dynamical and energetic properties.
2008 ◽
Vol 112
(38)
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pp. 12032-12037
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2012 ◽
Vol 980
◽
pp. 15-22
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2019 ◽
Vol 123
(50)
◽
pp. 10769-10779
2012 ◽
Vol 116
(30)
◽
pp. 8008-8014
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2015 ◽
Vol 619
◽
pp. 158-162
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2007 ◽
Vol 28
(10)
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pp. 1704-1710
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