NDLI: Molecular dynamics studies on the influences of a gradient electric field on the water chain in a peptide nanotube

Content Provider	Springer Nature Link
Author	Li, Hui Fan, Jianfen F. Li, Rui Yu, Yi Yan, Xiliang L.
Copyright Year	2014
Abstract	The structure and transportation characteristics of the water chain inside a 8 × cyclo-(WL)4 peptide nanotube (PNT) were simulated under a gradient electric (GE) field. The gradient was defined by the ratio of a constant (E a) and the z-directional length (L z) of the simulation box. E a varies from 0.0 to 0.9 V nm−1. As the gradient increases, the probabilities of finding two water molecules in an α-plane zone and three in a midplane region increase. To accommodate more water molecules, the axial array of channel water molecules becomes more compact. Meanwhile, the H-bonded network between the channel water is greatly intensified when E a increases from 0.3 to 0.9 V nm−1. Nevertheless, the proportion of strong H-bonds does not increase significantly following the formation of a more compact axial array of water molecules. When E a reaches 0.9 V nm−1, the water molecule in an α-plane zone may be dragged by its neighboring water molecules into the midplane region, resulting in a significant deviation from the channel axis. With the augment of the gradient, the dipoles of channel water are gradually oriented along the tube axis in the sequence from gap 1 to 7, namely along the direction of the electric field. Nevertheless, even when E a reaches 0.9 V nm−1, the dipole orientation of the channel water is not complete, and dipole flips still occur in gap 7. Under a GE field, the rightward and leftward hopping rates of channel water are no longer equal to each other, i.e., channel water performs an asymmetric transportation. Graphical Abstract MD studies on the influences of a gradient electric field on water chain in a peptide nanotube
Starting Page	1
Ending Page	11
Page Count	11
File Format	PDF
ISSN	16102940
Journal	Journal of Molecular Modeling
Volume Number	20
Issue Number	8
e-ISSN	09485023
Language	English
Publisher	Springer Berlin Heidelberg
Publisher Date	2014-08-01
Publisher Place	Berlin, Heidelberg
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Gradient electric field Peptide nanotube Array structure Hopping rates Computer Applications in Chemistry Molecular Medicine Computer Application in Life Sciences Characterization and Evaluation of Materials Theoretical and Computational Chemistry
Content Type	Text
Resource Type	Article
Subject	Organic Chemistry Physical and Theoretical Chemistry Computational Theory and Mathematics Catalysis Inorganic Chemistry Computer Science Applications

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