prikaz prve stranice dokumenta Molecular Modeling of PQQ-GDH for Application in Enzymatic Biofuel Cells
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master's thesis
Molecular Modeling of PQQ-GDH for Application in Enzymatic Biofuel Cells
2023. urn:nbn:hr:166:918087
Matešić, Tome
University of Split
Faculty of Science
Department of Physics

Cite this document

Matešić, T. (2023). Molecular Modeling of PQQ-GDH for Application in Enzymatic Biofuel Cells (Master's thesis). Split: University of Split, Faculty of Science. Retrieved from https://urn.nsk.hr/urn:nbn:hr:166:918087

Matešić, Tome. "Molecular Modeling of PQQ-GDH for Application in Enzymatic Biofuel Cells." Master's thesis, University of Split, Faculty of Science, 2023. https://urn.nsk.hr/urn:nbn:hr:166:918087

Matešić, Tome. "Molecular Modeling of PQQ-GDH for Application in Enzymatic Biofuel Cells." Master's thesis, University of Split, Faculty of Science, 2023. https://urn.nsk.hr/urn:nbn:hr:166:918087

Matešić, T. (2023). 'Molecular Modeling of PQQ-GDH for Application in Enzymatic Biofuel Cells', Master's thesis, University of Split, Faculty of Science, accessed 13 November 2024, https://urn.nsk.hr/urn:nbn:hr:166:918087

Matešić T. Molecular Modeling of PQQ-GDH for Application in Enzymatic Biofuel Cells [Master's thesis]. Split: University of Split, Faculty of Science; 2023 [cited 2024 November 13] Available at: https://urn.nsk.hr/urn:nbn:hr:166:918087

T. Matešić, "Molecular Modeling of PQQ-GDH for Application in Enzymatic Biofuel Cells", Master's thesis, University of Split, Faculty of Science, Split, 2023. Available at: https://urn.nsk.hr/urn:nbn:hr:166:918087

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Metadata
TitleMolecular Modeling of PQQ-GDH for Application in Enzymatic Biofuel Cells
Title (croatian)Molekularno modeliranje PQQ-GDH za primjene u enzimatskim biogorivnim ćelijama
AuthorTome Matešić
MentorŽeljka Sanader Maršić (mentor)
Committee memberŽeljka Sanader Maršić (predsjednik povjerenstva)
Committee memberLarisa Zoranić (član povjerenstva)
Committee memberMarin Vojković (član povjerenstva)
GranterUniversity of Split
Faculty of Science
(Department of Physics)
Split
Defense date and country2023-09-29, Croatia
Scientific / art field,
discipline and subdiscipline		NATURAL SCIENCES
Physics
Abstract
In this thesis we use molecular modeling methods to analyze pyrroloquinoline-quinone glucose dehydrogenase (PQQ-GDH) enzyme with respect to its potential use as an enzymatic biofuel cell when complexed with single-walled carbon nanotubes (SWCNTs). Computer experiments in the form of molecular dynamics simulations are used as the principal investigative method. We run simulations using GROMACS package to determine the viability of usage of PQQ-GDH-SWCNT complex as a biofuel cell platform. Our analysis and subsequent discussion of results generated by in silico experiments point to the fact that this complex retains its stability and biological activity after solvation. This conclusion is in agreement with previously done experimental inquiries and it garners further research using computer simulations. Lastly, we propose and outline several concrete avenues of approach to gain more reliable insight about the feasibility of using PQQ-GDH-SWCNT as a biofuel cell using subsequent molecular dynamics simulations.
Abstract (croatian)
U ovom radu koristimo metode moleuklarnog modeliranja kako bi analizirali enzim pirokinolin-kinon-ovisnu glukozu dehidrogenazu (PQQ-GDH) u kontekstu njegove potencijalne primjene u obliku enzimatske biogorivne ćelije kada je uparen s jednozidnim ugljikovim nanocijevima (SWCNT). Računalni eksperimenti u obliku simulacija molekularne dinamike su bili glavna istraživačka metoda. GROMACS je korišten kako bi odredili da li je PQQ-GDH-SWCNT kompleks potencijalna platforma za enzimatsku biogorivnu ćeliju. Naša analiza i diskusija rezultata generiranih in silico eksperimentima ukazuju na činjenicu da ovaj kompleks zadržava svoju stabilnost i biološku aktivnost nakon solvacije. Ovaj zaključak je u skladu s prethodnim eksperimentalnim istraživanjima i motivira daljnje ispitivanje korištenjem računalnih simulacija. Naposljetku, predlažemo i opisujemo nekoliko istraživačkih pristupa kako bi dobili kvalitetniji uvid o isplativosti korištenja PQQ-GDH-SWCNT kao biogorivne ćelije pomoću simulacija molekularnom dinamikom.
Keywords
Keywords (croatian)
Languageenglish
URN:NBNurn:nbn:hr:166:918087
Study programmeTitle: Physics; specializations in: major in teaching, major in Astrophysics, major in Biophysics, major in Enviromental physics, major in Computational physics, major in Astrophysics and physics of elemental particles
Course: major in Biophysics
Study programme type: university
Study level: graduate
Academic / professional title: magistar/magistra fizike (magistar/magistra fizike)
Type of resourceText
File originBorn digital
Access conditionsAccess restricted to students and staff of home institution
Terms of useLicence In copyright icon
Created on2023-10-19 13:18:48