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article
41
molecular dynamics
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Molecular dynamics
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priority journal
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Ligands
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unclassified drug
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Computer Simulation
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Molecular Dynamics Simulation
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chemistry
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Models, Molecular
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nonhuman
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Thermodynamics
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metabolism
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oxygen
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Binding Sites
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Humans
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Proteins
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Oxygen
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Protein Binding
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computer simulation
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heme
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ligand
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Nitric Oxide
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hydrogen bond
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nitric oxide
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truncated hemoglobin
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Heme
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controlled study
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Animals
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Computer simulation
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1“... tools. In the present work we have applied a strategy, which combines homology modeling with molecular...”
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2por Nicoletti, F.P., Droghetti, E., Boechi, L., Bonamore, A., Sciamanna, N., Estrin, D.A., Feis, A., Boffi, A., Smulevich, G.“... Thermobifida fusca are largely determined by three polar amino acids: TrpG8, TyrCD1, and TyrB10. We have...”
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3por Boron, I., Russo, R., Boechi, L., Cheng, C.-H.C., Di Prisco, G., Estrin, D.A., Verde, C., Nadra, A.D.“... in the nervous system. It is upregulated by hypoxia and ischemia and may have a neuroprotective role under...”
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4por Morzan, U.N., Alonso De Armiño, D.J., Foglia, N.O., Ramírez, F., González Lebrero, M.C., Scherlis, D.A., Estrin, D.A.“...The applications of multiscale quantum-classical (QM-MM) approaches have shown an extraordinary...”
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5“... vibrational frequencies of water clusters (with up to 8 molecules) have been studied using density functional...”
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6“...Myoglobin (Mb) and hemoglobin have the biological ability to carry/store oxygen (O2), a property...”
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7“... vibrational frequencies of water clusters (with up to 8 molecules) have been studied using density functional...”
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8“... vibrational frequencies of water clusters (with up to 8 molecules) have been studied using density functional...”
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9“...We have characterized LiA1H4 and its dimer [LiA1H4]2 in vacuum and in solution using Hartree-Fock...”
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10“...Carbon monoxide releasing molecules (CORMs) have important bactericidal, anti-inflammatory...”
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11“..., neurosteroids have high physiological and clinical importance and may act as anesthetic, anticonvulsant...”
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12“...Aromatic residues are key widespread elements of protein structures and have been shown...”
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13“...Galectins, a family of evolutionarily conserved animal lectins, have been shown to modulate...”
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14“... of iodide ions dissolved in supercritical ammonia at 420 K have been calculated in two limiting scenarios...”
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15“... have a profound impact on both structure and function, leading to protein unfolding. However...”
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16“... of iodide ions dissolved in supercritical ammonia at 420 K have been calculated in two limiting scenarios...”
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17“... and eukaryotes that have been shown to carry out nitric oxide dioxygenase (NOD) activity. In prokaryotes...”
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18“... conformational change occurs which lowers NO affinity, allowing it to be released. In this work we have studied...”
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19“... of iodide ions dissolved in supercritical ammonia at 420 K have been calculated in two limiting scenarios...”
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20“..., its mechanisms of action for scavenging hydroxyl radicals have been investigated using semiempirical...”
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