najoNanosystems: Physics, Chemistry, MathematicsНаносистемы: физика, химия, математика2220-80542305-7971Университет ИТМО10.17586/2220-8054-2025-16-2-192-198najo-15Research ArticlePHYSICSФИЗИКАAlcohol dehydrogenase: molecular dynamics study of conformational and orientational behaviour of the enzyme in complex with nad during sorption on the surface of electrode materials using graphite as an exampleАлкогольдегидрогеназа: молекулярно-динамическое изучение конформационного и ориентационного поведения фермента в комплексе с НАД при сорбции на поверхности электродных материалов на примере графитаhttps://orcid.org/0009-0000-8380-6218БайгуновИ. А.BaigunovI. A.

Иван Андреевич Байгунов

Ivan A. Baigunov

Universitetskaya, 19, Dubna, Moscow Region, 141980

vanek1997fev@yandex.ruhttps://orcid.org/0000-0002-9415-8276ХолмуродовХ. Т.KholmurodovKh. T.

Холмирзо Тагойкулович Холмуродов

Kholmirzo T. Kholmurodov

Universitetskaya, 19, Dubna, Moscow Region, 141980

Joliot-Curie, 6, Dubna, Moscow Region, 141980

Leninskiye Gory, GSP-1, Moscow, 119991

Aini ave., 299/1, Dushanbe, 734063

kholmirzo@gmail.comhttps://orcid.org/0000-0002-7449-4475ГладышевП. П.GladyshevP. P.

Гладышев Павел Павлович

Pavel P. Gladyshev

Universitetskaya, 19, Dubna, Moscow Region, 141980

pglad@yandex.ruDubna State University, Department of Chemistry, New Technologies and MaterialsRussian FederationDubna State University, Department of Chemistry, New Technologies and Materials; Frank Laboratory of Neutron Physics, Joint Institute for Nuclear Research; Lomonosov Moscow State University, Department of Fundamental Nuclear Interactions; S. U. Umarov Physical-Technical Institute (PhTI)Russian Federation202519052025162192198Copyright © Baigunov I.A., Kholmurodov K.T., Gladyshev P.P., 20252025Байгунов И.А., Холмуродов Х.Т., Гладышев П.П.Baigunov I.A., Kholmurodov K.T., Gladyshev P.P.Данная работа распространяется под лицензией Creative Commons Attribution 4.0.This work is licensed under a Creative Commons Attribution 4.0 License.https://nanojournal.ifmo.ru/jour/article/view/15

In this work, computer molecular dynamics (MD) studies of the orientation and structural conformations of the alcohol dehydrogenase enzyme (hereinafter ADH) in complex with nicotine adenine dinucleotide (hereinafter NAD) during sorption on the surface of electrode materials using graphite as an example were carried out.

В данной работе проведены исследования методом компьютерной молекулярной динамики (МД) ориентации и структурных конформаций фермента алкогольдегидрогеназы (далее АДГ) в комплексе с никотинамидиндинуклеотидом (далее НАД) при сорбции на поверхности электродных материалов на примере графита.

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The authors declare that there are no conflicts of interest present.