Molecular dynamics study of aquaporin‐1 water channel in a lipid bilayer

FEBS Letters

Zhu, Fangqiang¹  Schulten, Klaus¹  Tajkhorshid, Emad¹ 

[1]Beckman Institute, University of Illinois at Urbana-Champaign, 405 N. Mathews, Urbana, IL 61801, USA

关键词: Aquaporin;    Molecular dynamics;    Water conduction;    Asn-Pro-Ala motif;    Channel structure;    Aquaporin-1;    AQP;    aquaporin;    POPC;    palmitoyl-oleoyl-phosphatidyl-choline;    NPA;    Asn-Pro-Ala;    AQP1;    aquaporin-1;    RMSD;    root mean square deviation;    PME;    Particle Mesh Ewald;    GlpF;    glycerol facilitator;    MD;    molecular dynamics;   

DOI  :  10.1016/S0014-5793(01)02749-1

学科分类：生物化学/生物物理

来源: John Wiley & Sons Ltd.

【 摘 要 】

The aquaporin-1 water channel was modeled in a palmitoyl-oleoyl-phosphatidyl-choline lipid bilayer, by means of molecular dynamics simulations. Interaction of the protein with the membrane and inter-monomer interactions were analyzed. Structural features of the channel important for its biological function, including the Asn-Pro-Ala (NPA) motifs, and the diffusion of water molecules into the channels, were investigated. Simulations revealed the formation of single file water inside the channels for certain relative positions of the NPA motifs.

【 授权许可】

Unknown