Substrate docking and molecular dynamic simulation for prediction of fungal enzymes from Trichoderma species-assisted extraction of nanocellulose from oil palm leaves



Bahaman AH, Abdul Wahab R, Hamid AAA, Halim KBA, Kaya Y, Edbeib MF.


J Biomol Struct Dyn. 2020 Sep;38(14):4246-4258. doi: 10.1080/07391102.2019.1679667. Epub 2019 Oct 23.


In the present work, the quantum theoretical calculations of the molecular structures of the three newly synthesized azomethine dyes: have been predicted using Density Functional Theory (DFT) in solvent dimethylformamide (DMF). The geometries of the azomethine dyes were optimized using the PBE1PBE/6-31+G level of the theory. In addition, the electronic spectra of these compounds in solvent DMF were carried out using the TDPBE1PBE, TDPBEPBE, TDB3LYP methods with 6-31G, 6-31+G, 6-31+G*, 6-31++G* basis sets. After quantum-chemical calculations three new azomethine dyes for optoelectronic applications were synthesized. Based on polyvinyl alcohol (PVA) and the new synthesized azomethine dyes polarizing films for UV/Vis regions of the spectrum were developed. The main optical parameters of polarizing PVA-films (Transmittance and Polarization Efficiency) have been measured and discussed. Anisotropy of electrical and thermal conductivity of the PVA-films has been investigated. CI – Copyright © 2017 Elsevier B.V. All rights reserved.

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Link/DOI: 10.1080/07391102.2019.1679667