Molecular Dynamics Simulations Reveal Heavy Water-Induced Structural Changes in Subunit c of ATP Synthase and Formation of Aligned Clusters

Abstract

Deuteration involves the substitution of hydrogen atoms in a molecule with deuterium atoms (2H or D), a stable isotope of hydrogen. In contrast, deuteronation refers to the transfer of a deuteron (D+)- the nucleus of deuterium- to a molecular target, typically through a protonation-like mechanism. Deuterated water, also known as heavy water (D2O), in which both hydrogen atoms in H2O are replaced by deuterium, serves as a common medium through which both deuteration and deuteronation effects can influence biological systems, including enzymatic activity and protein dynamics. ATP synthase is a key enzyme in mitochondrial energy metabolism and deuterium regulation.