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article
10
priority journal
molecular dynamics
7
Animals
5
Computer Simulation
5
Molecular dynamics
5
ligand binding
5
Heme
4
Humans
4
Models, Molecular
4
Protein Binding
4
controlled study
4
heme
4
nonhuman
4
oxygen
4
protein structure
4
Bacterial Proteins
3
Binding Sites
3
Computer simulation
3
Hemoglobin
3
Hydrogen Bonding
3
Kinetics
3
Ligands
3
Molecular Dynamics Simulation
3
Oxygen
3
Quantum Theory
3
Thermodynamics
3
crystal structure
3
cysteine
3
hemoprotein
3
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1“... have performed molecular dynamics simulations of the natural (crystallographic) and inverted (changing...”
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2por Capece, L., Boechi, L., Perissinotti, L.L., Arroyo-Mañez, P., Bikiel, D.E., Smulevich, G., Marti, M.A., Estrin, D.A.“... on the subject, in the context of other theoretical and experimental studies performed by others. The variety...”
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3“...-independent activation energy of 8.2 ± 0.6 kcal/mol. Simulations were performed using state of the art hybrid...”
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4“... of the bound ligand. To understand these experimental results with atomistic detail, we performed classical...”
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5“... the molecular basis of this modulation by performing electronic structure calculations on isolated model systems...”
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6“...c to 5c transition, we have performed molecular dynamics simulations for ferrous Ngb in the 6c, 5c...”
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7“... (NO), numerous studies have been performed in order to understand how sGC transduces the NO signal. However...”
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8por Droghetti, E., Nicoletti, F.P., Bonamore, A., Boechi, L., Arroyo Mañez, P., Estrin, D.A., Boffi, A., Smulevich, G., Feis, A.“... with v(FeC) and v(CO) at 518 and 1920 cm-1, respectively. Molecular dynamics simulations were performed...”
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9por Giordano, D., Boechi, L., Vergara, A., Martí, M.A., Samuni, U., Dantsker, D., Grassi, L., Estrin, D.A., Friedman, J.M., Mazzarella, L., Di Prisco, G., Verde, C.“.... gobio Hb1 were performed on the dimeric protein in order to obtain a better understanding...”
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10“... for their full biological activity. Peptidylglycine α-hydroxylating monooxygenase (PHM) performs the first step...”
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