MD模拟-研究Na%2b在环肽纳米管中的传输与其对管内水链结构的影响.pdf

Abstract Molecular dynamics study of Na+ transportation in a CPNT and its influences on water behaviors Molecular dynamics study of Na+ transportation in a cyclic peptide nanotube and its influences on water behaviors in the tube Abstract Na+ transportation through a transmembrane CPNT of 8×(WL) /POPE and its 4 influences on water behaviors in the tube have been explored by molecular dynamics simulations. The PMF curve of a single Na+ moving through the tube has been obtained by the ABF method and the non-bonding interaction energy of Na+ with the surrounding environment has been analyzed. The existing state of Na+ in the tube has been investigated and the influences of Na+ on the structures and dipole orientations of water molecules in the tube have been further discussed. The PMF curve of a single Na+ moving through the tube presents wavelike patterns. Na+ possesses lower free energy in a -plane region than in a mid-plane one. The non-bonding interactions of Na+ with the CPNT, lipid and channel water indicate that the electrostatic interaction between Na+ and channel water play a determinant role in the fluctuation of the total non-bonding interaction energy. The distribution of the angles () between the vectors of carbonyl groups (from O to C) and the tube axis (z) indicates that Na+ can regulate the orientations of the carbonyl moieties at the tube mouths, which may be related with the unique selectivity of a CPNT to a cation. Due to the spatial restriction of the CPNT channel, there are mainly two + solvation shells around Na . The average