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000874410 037__ $$aFZJ-2020-01420
000874410 041__ $$aEnglish
000874410 1001_ $$0P:(DE-HGF)0$$aPant, Pradeep$$b0
000874410 1112_ $$aNIC Symposium 2020$$cJülich$$d2020-02-27 - 2020-02-28$$wGermany
000874410 245__ $$aSolvent Effects on the Binding of Fatty Acids to Human Serum Albumin
000874410 260__ $$aJülich$$bForschungszentrum Jülich GmbH Zentralbibliothek, Verlag$$c2020
000874410 29510 $$aNIC Symposium 2020
000874410 300__ $$a147 - 156
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000874410 3367_ $$0PUB:(DE-HGF)8$$2PUB:(DE-HGF)$$aContribution to a conference proceedings$$bcontrib$$mcontrib$$s1583842737_2514
000874410 3367_ $$0PUB:(DE-HGF)7$$2PUB:(DE-HGF)$$aContribution to a book$$mcontb
000874410 4900_ $$aPublication Series of the John von Neumann Institute for Computing (NIC) NIC Series$$v50
000874410 520__ $$aSolvent interactions can influence the properties and function of complex biomolecules. Among others, altering the solvent composition has consequences for the recognition of binding partners. Human serum albumin (HSA) is one of the most enigmatic biomolecules, known as an efficient carrier of biological materials, such as hormones, fatty acids and drugs. Here we explored the effects of the solvent on stearic acid-HSA binding. To this end, we performed all-atom molecular dynamics (MD) simulations in explicit solvent (~ 2.9 μs in total). These MD simulations were carried out in explicit water and in a 20% ethanol-water mixture. The sampling in both systems was processed with the MM-PBSA binding free energy approach, which allowed us to investigate the effects of the solvent composition on the binding of stearic acid molecules to seven binding sites of HSA. Using this computational approach, we were able to reproduce the experimental preference of fatty acid’s binding sites for albumin in water. Site 5 > site 4 > site 2 were calculated as high affinity fatty acid binding sites, in agreement with the experimental reports.[1] Interestingly, we observed that site 1 becomes the most prominent binding pocket in the 20% ethanol-water mixture, with overall binding affinity towards stearic acid: site 1 > site 5 > site 2. Our simulations in explicit solvent also provided a rationale for this effect. Importantly, we achieved weak binding-to strong binding conversion by using a solvent mixture, with repercussions for the specific binding properties and the manipulation of HSA properties as biological carrier.
000874410 536__ $$0G:(DE-HGF)POF3-899$$a899 - ohne Topic (POF3-899)$$cPOF3-899$$fPOF III$$x0
000874410 7001_ $$0P:(DE-HGF)0$$aRuiz-Blanco, Yasser B.$$b1
000874410 7001_ $$0P:(DE-HGF)0$$aSanchez-Garcia, Elsa$$b2$$eCorresponding author
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000874410 8564_ $$uhttps://juser.fz-juelich.de/record/874410/files/NIC_2020_Sanchez-Garcia.pdf$$yOpenAccess
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000874410 9101_ $$0I:(DE-HGF)0$$6P:(DE-HGF)0$$aUniversity of Duisburg-Essen$$b0
000874410 9101_ $$0I:(DE-HGF)0$$6P:(DE-HGF)0$$aUniversity of Duisburg-Essen$$b1
000874410 9101_ $$0I:(DE-HGF)0$$6P:(DE-HGF)0$$aUniversity of Duisburg-Essen$$b2
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000874410 9141_ $$y2020
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000874410 915__ $$0LIC:(DE-HGF)CCBY4$$2HGFVOC$$aCreative Commons Attribution CC BY 4.0
000874410 9201_ $$0I:(DE-Juel1)NIC-20090406$$kNIC$$lJohn von Neumann - Institut für Computing$$x0
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