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Applicability of perturbed matrix method for charge transfer studies at bio/metallic interfaces: a case of azurin

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F23%3A00571449" target="_blank" >RIV/61388963:_____/23:00571449 - isvavai.cz</a>

  • Alternative codes found

    RIV/60076658:12310/23:43906537

  • Result on the web

    <a href="https://doi.org/10.1039/D3CP00197K" target="_blank" >https://doi.org/10.1039/D3CP00197K</a>

  • DOI - Digital Object Identifier

    <a href="http://dx.doi.org/10.1039/d3cp00197k" target="_blank" >10.1039/d3cp00197k</a>

Alternative languages

  • Result language

    angličtina

  • Original language name

    Applicability of perturbed matrix method for charge transfer studies at bio/metallic interfaces: a case of azurin

  • Original language description

    As the field of nanoelectronics based on biomolecules such as peptides and proteins rapidly grows, there is a need for robust computational methods able to reliably predict charge transfer properties at bio/metallic interfaces. Traditionally, hybrid quantum-mechanical/molecular-mechanical techniques are employed for systems where the electron hopping transfer mechanism is applicable to determine physical parameters controlling the thermodynamics and kinetics of charge transfer processes. However, these approaches are limited by a relatively high computational cost when extensive sampling of a configurational space is required, like in the case of soft biomatter. For these applications, semi-empirical approaches such as the perturbed matrix method (PMM) have been developed and successfully used to study charge-transfer processes in biomolecules. Here, we explore the performance of PMM on prototypical redox-active protein azurin in various environments, from solution to vacuum interfaces with gold surfaces and protein junction. We systematically benchmarked the robustness and convergence of the method with respect to the quantum-centre size, size of the Hamiltonian, number of samples, and level of theory. We show that PMM can adequately capture all the trends associated with the structural and electronic changes related to azurin oxidation at bio/metallic interfaces.

  • Czech name

  • Czech description

Classification

  • Type

    J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database

  • CEP classification

  • OECD FORD branch

    10403 - Physical chemistry

Result continuities

  • Project

    <a href="/en/project/GJ20-02067Y" target="_blank" >GJ20-02067Y: Electron transfer on electrified heterogeneous interfaces with redox metalloproteins</a><br>

  • Continuities

    I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Others

  • Publication year

    2023

  • Confidentiality

    S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Data specific for result type

  • Name of the periodical

    Physical Chemistry Chemical Physics

  • ISSN

    1463-9076

  • e-ISSN

    1463-9084

  • Volume of the periodical

    25

  • Issue of the periodical within the volume

    17

  • Country of publishing house

    GB - UNITED KINGDOM

  • Number of pages

    11

  • Pages from-to

    12479-12489

  • UT code for WoS article

    000975221400001

  • EID of the result in the Scopus database

    2-s2.0-85153962811