Small ligand–globin interactions: reviewing lessons derived from computer simulation
L Capece, L Boechi, LL Perissinotti… - … et Biophysica Acta (BBA …, 2013 - Elsevier
In this work we review the application of classical and quantum-mechanical atomistic
computer simulation tools to the investigation of small ligand interaction with globins. In the …
computer simulation tools to the investigation of small ligand interaction with globins. In the …
The diversity of 2/2 (truncated) globins
Small size globins that have been defined as 'truncated haemoglobins' or as '2/2
haemoglobins' have increasingly been discovered in microorganisms since the early 1990s …
haemoglobins' have increasingly been discovered in microorganisms since the early 1990s …
Sulfide binding properties of truncated hemoglobins
FP Nicoletti, A Comandini, A Bonamore, L Boechi… - Biochemistry, 2010 - ACS Publications
The truncated hemoglobins from Bacillus subtilis (Bs-trHb) and Thermobifida fusca (Tf-trHb)
have been shown to form high-affinity complexes with hydrogen sulfide in their ferric state …
have been shown to form high-affinity complexes with hydrogen sulfide in their ferric state …
Exploring the molecular basis of human manganese superoxide dismutase inactivation mediated by tyrosine 34 nitration
Manganese Superoxide Dismutase (MnSOD) is an essential mitochondrial antioxidant
enzyme that protects organisms against oxidative damage, dismutating superoxide radical …
enzyme that protects organisms against oxidative damage, dismutating superoxide radical …
Access and Binding of H2S to Hemeproteins: The Case of HbI of Lucina pectinata
Hydrogen sulfide (H2S) was recently discovered as a gasotransmitter, capable of
coordinating to the heme iron of hemeproteins. H2S is unique for its ability to render varying …
coordinating to the heme iron of hemeproteins. H2S is unique for its ability to render varying …
Protein dynamics and ligand migration interplay as studied by computer simulation
Since proteins are dynamic systems in living organisms, the employment of methodologies
contemplating this crucial characteristic results fundamental to allow revealing several …
contemplating this crucial characteristic results fundamental to allow revealing several …
Structural flexibility of the heme cavity in the cold‐adapted truncated hemoglobin from the Antarctic marine bacterium Pseudoalteromonas haloplanktis TAC125
Truncated hemoglobins build one of the three branches of the globin protein superfamily.
They display a characteristic two‐on‐two α‐helical sandwich fold and are clustered into …
They display a characteristic two‐on‐two α‐helical sandwich fold and are clustered into …
CO rebinding kinetics and molecular dynamics simulations highlight dynamic regulation of internal cavities in human cytoglobin
M Gabba, S Abbruzzetti, F Spyrakis, F Forti, S Bruno… - PLoS …, 2013 - journals.plos.org
Cytoglobin (Cygb) was recently discovered in the human genome and localized in different
tissues. It was suggested to play tissue-specific protective roles, spanning from scavenging …
tissues. It was suggested to play tissue-specific protective roles, spanning from scavenging …
Comparing and combining implicit ligand sampling with multiple steered molecular dynamics to study ligand migration processes in heme proteins
The ubiquitous heme proteins perform a wide variety of tasks that rely on the subtle
regulation of their affinity for small ligands like O2, CO, and NO. Ligand affinity is …
regulation of their affinity for small ligands like O2, CO, and NO. Ligand affinity is …
Hydrophobic Effect Drives Oxygen Uptake in Myoglobin via Histidine E7 [S]
Since the elucidation of the myoglobin (Mb) structure, a histidine residue on the E helix (His-
E7) has been proposed to act as a gate with an open or closed conformation controlling …
E7) has been proposed to act as a gate with an open or closed conformation controlling …