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