Minimum Free Energy Pathways of Reactive Processes with Nudged Elastic Bands
The determination of minimum free energy pathways (MFEP) is one of the most widely used
strategies to study reactive processes. For chemical reactions in complex environments, the …
strategies to study reactive processes. For chemical reactions in complex environments, the …
Autocatalytic Mechanism in the Anaerobic Reduction of Metmyoglobin by Sulfide Species
JC Palermo, M Carllinni Colombo, JA Semelak… - Inorganic …, 2023 - ACS Publications
The mechanism of the metal centered reduction of metmyoglobin (MbFeIII) by sulfide
species (H2S/HS–) under an argon atmosphere has been studied by a combination of …
species (H2S/HS–) under an argon atmosphere has been studied by a combination of …
Binding mechanism of disulfide species to ferric hemeproteins: The case of metmyoglobin
The interactions of the heme iron of hemeproteins with sulfide and disulfide compounds are
of potential interest as physiological signaling processes. While the interaction with …
of potential interest as physiological signaling processes. While the interaction with …
Reduction of metmyoglobin by inorganic disulfide species
JC Palermo, MC Colombo, MF Scocozza… - Journal of Inorganic …, 2023 - Elsevier
The mechanism of the metal centered reduction of metmyoglobin (MbFe III) by inorganic
disulfide species has been studied by combined spectroscopic and kinetic analyses, under …
disulfide species has been studied by combined spectroscopic and kinetic analyses, under …
Inorganic Polysulfides in Solution: Structural Properties and Conformational Isomerism
J Gajst, JA Semelak, D Scherlis, JA Olabe… - Inorganic …, 2024 - ACS Publications
We present a comprehensive theoretical examination of the structural properties of dianionic
polysulfides [S n] 2–(n= 2–6), their conjugated monoacids [HS n]−(n= 2–6), and a selection …
polysulfides [S n] 2–(n= 2–6), their conjugated monoacids [HS n]−(n= 2–6), and a selection …
[HTML][HTML] Comparing thiol and selenol reactivity towards peroxynitrite by computer simulation
Peroxynitrite is a very reactive species implicated in a variety of pathophysiological cellular
processes. Particularly, peroxynitrite-mediated oxidation of cellular thiol-containing …
processes. Particularly, peroxynitrite-mediated oxidation of cellular thiol-containing …
Coordination of inorganic disulfide species to ferric N-acetyl microperoxidase 11
The interest in chemical interactions between inorganic sulfur species and heme
compounds has grown significantly in recent years due to their physiological relevance. The …
compounds has grown significantly in recent years due to their physiological relevance. The …