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| Molecular dynamics simulation of metal ion-lipid bilayer interactions |
| Received:April 11, 2019 |
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| KeyWord:plant root plasma membrane;membrane surface potential;ion binding process;molecular modeling |
| Author Name | Affiliation | E-mail | | XU Bing | Key Laboratory of Soil Environment and Pollution Remediation, Institute of Soil Science, Chinese Academy of Sciences, Nanjing 210008, China
University of Chinese Academy of Sciences, Beijing 100049, China | | | LIU Cun | Key Laboratory of Soil Environment and Pollution Remediation, Institute of Soil Science, Chinese Academy of Sciences, Nanjing 210008, China | liucun@issas.ac.cn | | ZHOU Dong-mei | Key Laboratory of Soil Environment and Pollution Remediation, Institute of Soil Science, Chinese Academy of Sciences, Nanjing 210008, China | | | WANG Yu-jun | Key Laboratory of Soil Environment and Pollution Remediation, Institute of Soil Science, Chinese Academy of Sciences, Nanjing 210008, China | yjwang@issas.ac.cn |
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| Abstract: |
| The electric double layer at the soil solution-plant root membrane interface plays an important role in adsorption and uptake of metal ions. Molecular level investigation on the interaction between metal ions and root plasma membrane under the surface potential of membrane was conducted using molecular dynamics(MD)simulation of a model lipid bilayer equilibrating with different electrolyte solutions including K+, Na+, Ca2+, Mg2+, and heavy metals such as Cu2+, Cd2+. Statistical analysis of simulation results, including adsorption configurations and concentration profiles, revealed that cations mainly binded to the carbonyl and phosphate groups of lipids. The stronger binding for divalent cations than monovalent cations, especially divalent heavy metals, resulted in the sign changes of the surface potential which directly controlled the distribution of ions in the diffuse layer. The molecular dynamics simulation correctly predicted the distribution of ions consistent with the classical Gouy-Chapman-Stern(GCS)model of the electric double layer. We demonstrated that molecular dynamics simulation could quantitatively characterize the dynamic processes of metal ions binding and distribution at the surface of the membrane. |
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