Molecular Dynamics Simulation of Lysozyme Adsorption/Desorption on Hydrophobic Surfaces

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• 作者：Tao Wei ; Marcelo A. Carignano ; Igal Szleifer
• 刊名：The Journal of Physical Chemistry B
• 出版年：2012
• 出版时间：August 30, 2012
• 年：2012
• 卷：116
• 期：34
• 页码：10189-10194
• 全文大小：344K
• 年卷期：v.116,no.34(August 30, 2012)
• ISSN：1520-5207

文摘

In this work, we present a series of fully atomistic molecular dynamics (MD) simulations to study lysozyme鈥檚 orientation-dependent adsorption on polyethylene (PE) surface in explicit water. The simulations show that depending on the orientation of the initial approach to the surface the protein may adsorb or bounce from the surface. The protein may completely leave the surface or reorient and approach the surface resulting in adsorption. The success of the trajectory to adsorb on the surface is the result of different competing interactions, including protein鈥搒urface interactions and the hydration of the protein and the hydrophobic PE surface. The difference in the hydration of various protein sites affects the protein鈥檚 orientation-dependent behavior. Side-on orientation is most likely to result in adsorption as the protein鈥搒urface exhibits the strongest attraction. However, adsorption can also happen when lysozyme鈥檚 longest axis is tilted on the surface if the protein鈥搒urface interaction is large enough to overcome the energy barrier that results from dehydrating both the protein and the surface. Our study demonstrates the significant role of dehydration process on hydrophobic surface during protein adsorption.