Mixed-SAM surfaces monitoring CTX-protein, part II : Analysis using molecular dynamics simulations

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review

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Author(s)

  • Shih-Wei Hung
  • Pai-Yi Hsiao
  • Ching-Chang Chieng

Detail(s)

Original languageEnglish
Article number5570977
Pages (from-to)297-306
Journal / PublicationIEEE Transactions on Nanobioscience
Volume9
Issue number4
Publication statusPublished - Dec 2010
Externally publishedYes

Abstract

Molecular dynamics simulations are performed to study the physical mechanism of cobra cardiotoxin (CTX) proteins adsorption on alkanethiol self-assembled monolayers (SAMs) composed of S(CH2)5 CH3 and S(CH2)9 CH3. The binding energy of the CTX protein to the SAM surface of different mixing ratios of alkanethiol chains is calculated. The results show that the affinity of CTX to SAM reaches a maximum value when the ratio S(CH2)5 CH 3: S(CH2)9 CH3 is 1:1, which agrees with the measurements of atomic force microscope obtained in Part I of our dual paper. Moreover, the binding energy is found to be linearly proportional to the CTX-SAM contact area. The hydrophobicity on CTX residues, the flexibility of SAMs and the behavior of water molecules near the SAM surface are examined to understand how these parameters affect the adsorption of a CTX protein on SAM surfaces. In addition, the importance of modeling water molecules explicitly in the study of protein adsorption is demonstrated by applying different solvent models. © 2006 IEEE.

Research Area(s)

  • Binding energy, cardiotoxin protein, hydrophobicity, molecular dynamics simulation, self-assembled monolayer, solvent accessible area

Citation Format(s)

Mixed-SAM surfaces monitoring CTX-protein, part II : Analysis using molecular dynamics simulations. / Hung, Shih-Wei; Hsiao, Pai-Yi; Chieng, Ching-Chang.

In: IEEE Transactions on Nanobioscience, Vol. 9, No. 4, 5570977, 12.2010, p. 297-306.

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review