Nanosystems: Phys. Chem. Math., 2025, 16 (2), 192–198.
Alcohol 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 example
Ivan A. Baigunov – Dubna State University, Department of Chemistry, New Technologies and Materials, Dubna, Russia; vanek1997fev@yandex.ru
Kholmirzo T. Kholmurodov – Dubna State University, Department of Chemistry, New Technologies and Materials, Dubna; Frank Laboratory of Neutron Physics, Joint Institute for Nuclear Research, Dubna; Lomonosov Moscow State University, Department of Fundamental Nuclear Interactions, Moscow, Russia; S.U. Umarov Physical-Technical Institute (PhTI), Dushanbe, Republic of Tajikistan; kholmirzo@gmail.com
Pavel P. Gladyshev – Dubna State University, Department of Chemistry, New Technologies and Materials, Dubna, Russia; pglad@yandex.ru
Corresponding author: Ivan A. Baigunov, vanek1997fev@yandex.ru
PACS 02.70.Ns, 36.20.-r
DOI 10.17586/2220-8054-2025-16-2-192-198
ABSTRACT 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.
KEYWORDS alcohol dehydrogenase, molecular dynamics
FOR CITATION Baigunov I.A., Kholmurodov Kh.T., Gladyshev P.P. Alcohol 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 example. Nanosystems: Phys. Chem. Math., 2025, 16 (2), 192–198.
[In Russian] Байгунов И.А., Холмуродов Х.Г., Гладышев П.П.
Алкогольдегидрогеназа: молекулярно-динамическое изучение конформационного и ориентационного поведения фермента в комплексе с НАД при сорбции на поверхности электродных материалов на примере графита
АННОТАЦИЯ 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.
КЛЮЧЕВЫЕ СЛОВА Алкогольдегидрогеназа, молекулярная динамика
