Utility of Brownian dynamics simulations in chemistry and biology: A comprehensive review

KM ElSawy - Biochimica et Biophysica Acta (BBA)-General Subjects, 2024 - Elsevier
Brownian dynamics (BD) simulations, a powerful computer simulation tool that has gained
significant attraction in investigating the intricate dynamics of chemical and biological …

Comparative analysis of plastocyanin–cytochrome f complex formation in higher plants, green algae and cyanobacteria

VA Fedorov, IB Kovalenko, SS Khruschev… - Physiologia …, 2019 - Wiley Online Library
Mechanisms of the complex formation between plastocyanin and cytochrome f in higher
plants (Spinacia oleracea and Brassica rapa), green microalgae Chlamydomonas …

Influence of pH and ionic strength on electrostatic properties of ferredoxin, FNR, and hydrogenase and the rate constants of their interaction

AN Diakonova, SS Khrushchev, IB Kovalenko… - Physical …, 2016 - iopscience.iop.org
Ferredoxin (Fd) protein transfers electrons from photosystem I (PSI) to ferredoxin: NADP+-
reductase (FNR) in the photosynthetic electron transport chain, as well as other metabolic …

Mutant Cytochrome C as a Potential Detector of Superoxide Generation: Effect of Mutations on the Function and Properties

RV Chertkova, IP Oleynikov, AA Pakhomov… - Cells, 2023 - mdpi.com
Cytochrome c (CytC) is a single-electron carrier between complex bc1 and cytochrome c-
oxidase (CcO) in the electron transport chain (ETC). It is also known as a good radical …

[HTML][HTML] The Increase in the Peroxidase Activity of the Cytochrome C with Substitutions in the Universal Binding Site Is Associated with Changes in the Ability to …

RV Chertkova, IP Oleynikov, AA Pakhomov… - International Journal of …, 2024 - mdpi.com
Cytochrome c (CytC), a one-electron carrier, transfers electrons from complex bc 1 to
cytochrome c oxidase (CcO) in the electron-transport chain. Electrostatic interaction with the …

Анализ траекторий броуновской и молекулярной динамики для выявления механизмов белок-белковых взаимодействий

ВА Федоров, СС Хрущёв, ИБ Коваленко - Компьютерные …, 2023 - mathnet.ru
В работе предложен набор достаточно простых алгоритмов, который может быть
применен для анализа широкого круга белок-белковых взаимодействий. В настоящей …

[HTML][HTML] Plastocyanin and Cytochrome f Complex Structures Obtained by NMR, Molecular Dynamics, and AlphaFold 3 Methods Compared to Cryo-EM Data

I Kovalenko, V Fedorov, S Khruschev… - International …, 2024 - pmc.ncbi.nlm.nih.gov
Plastocyanin is a small mobile protein that facilitates electron transfer through the formation
of short-lived protein–protein complexes with cytochrome bf and photosystem 1. Due to the …

Brownian-dynamics simulations of protein–protein interactions in the photosynthetic electron transport chain

SS Khruschev, AM Abaturova, AN Diakonova… - Biophysics, 2015 - Springer
The application of Brownian dynamics for simulation of transient protein–protein interactions
is reviewed. The review focuses on the theoretical basics of the Brownian-dynamics method …

The role of electrostatic interactions in the process of diffusional encounter and docking of electron transport proteins

IB Kovalenko, SS Khrushchev, VA Fedorov… - Doklady Biochemistry …, 2016 - Springer
Electrostatic interaction of plastocyanin and cytochrome f in the process of protein–protein
complex formation was investigated by computer simulation methods. It was shown that long …

The identification of intermediate states of the electron-transfer proteins plastocyanin and cytochrome f diffusional encounters

SS Khruschev, AM Abaturova, VA Fedorov… - Biophysics, 2015 - Springer
The Brownian dynamics method was used for qualitative analysis of the events that lead to
the formation of a functionally active plastocyanin–cytochrome f complex. The intermediate …