In SilicoHighlightedFirst-principles study of molecular hydrogen binding to heme in competition with O2, NO and COMHID-7592026PMID: 387844102024RSC AdvancesYun-Kyong Ri, Song-Ae Kim, Yun-Hyok Kye, Yu-Chol Jong, Myong-Su Kang, Chol-Jun YuMolecular hydrogen shows antioxidant activity and distinct efficacy towards vascular diseases, but the understanding of this is not yet satisfactory at the atomic level. In this work, we study the binding properties of H2 to the heme group in relation with other diatomic molecules (DMs), including O2, NO and CO, and their displacement reactions, using first-principles calculations. We carry out molec
In SilicoHighlightedAntioxidation activity of molecular hydrogen via protoheme catalysis in vivo: an insight from ab initio calculationsMHID-4619667PMID: 360570012022Journal of Molecular ModelingSong‑Ae Kim, Yu‑Chol Jong, Myong‑Su Kang, Chol‑Jun YuRecently, molecular hydrogen has been found to exhibit antioxidation activity through many clinical experiments, but the mechanism has not been fully understandable at atomic level. In this work, we perform systematic ab initio calculations of protoheme-hydrogen complexes to clarify the antioxidation mechanism of molecular hydrogen. We make molecular modeling of iron–protoporphyrin coordinated by
