title: Estimation of electron transfer properties of ferrocenyl-dicholesteryl-peptide in liquid and gel.
abstract: Molecular dynamics simulations were carried out to investigate the conformations of ferrocenyl-dicholesteryl N-formamidoformamide (Fc-LS2) molecules in solvents of methanol and 1-propanol. Fc-LS2 comprises ferrocene and cholesteryl units linked by a biocompatible N-formamidoformamide peptide unit. Our results showed that Fc-LS2 formed a gel with 1-propanol but not with methanol. Charge-transfer properties of Fc-LS2/1-propanol gel and Fc-LS2/methanol liquid were also investigated by quantum mechanical (QM) calculations. The QM results indicate that the amino acid linkages contribute to improved charge-transport properties and the transfer integrals of Fc-LS2/1-propanol are larger than those of Fc-LS2/methanol.
authors.affiliation: Department of Chemistry, National Sun Yat-Sen University, Kaohsiung 80424, Taiwan, ROC.
authors.forename: Po-Hsiang
authors.initials: PH
authors.lastname: Chuang
authors.affiliation: Department of Chemistry, National Sun Yat-Sen University, Kaohsiung 80424, Taiwan, ROC.
authors.forename: Qirui
authors.initials: Q
authors.lastname: Gu
authors.affiliation: Department of Chemistry, National Sun Yat-Sen University, Kaohsiung 80424, Taiwan, ROC.
authors.forename: Yu-Hui
authors.initials: YH
authors.lastname: Tseng
authors.affiliation: Department of Chemistry, National Sun Yat-Sen University, Kaohsiung 80424, Taiwan, ROC. Electronic address: chen1@mail.nsysu.edu.tw.
authors.forename: Cheng-Lung
authors.initials: CL
authors.lastname: Chen
mesh_terms: D000433:1-Propanol / Q000737:chemistry; D002784:Cholesterol / Q000737:chemistry*; D002788:Cholesterol Esters / Q000737:chemistry*; D004563:Electrochemistry; D004579:Electron Transport; D005296:Ferrous Compounds / Q000737:chemistry*; D005782:Gels; D006834:Hydrazines / Q000737:chemistry*; D006863:Hydrogen-Ion Concentration; D007700:Kinetics; D000075163:Metallocenes; D000432:Methanol / Q000737:chemistry; D008968:Molecular Conformation; D056004:Molecular Dynamics Simulation; D011789:Quantum Theory; D012996:Solutions; D013816:Thermodynamics
chemical_list: D002788:Cholesterol Esters; D005296:Ferrous Compounds; D005782:Gels; D006834:Hydrazines; D000075163:Metallocenes; D012996:Solutions; D000433:1-Propanol; D002784:Cholesterol; C004998:ferrocene; D000432:Methanol
keywords: Gel; Molecular dynamics; Quantum mechanical; Transfer integral