Materias dentro de su búsqueda.
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article
17
Molecular dynamics
15
molecular dynamics
13
Models, Molecular
10
priority journal
10
Computer Simulation
9
Ligands
9
Thermodynamics
9
hemoprotein
9
Proteins
8
chemistry
8
Animals
7
Computer simulation
7
Heme
7
Molecular Dynamics Simulation
7
Protein Binding
7
computer simulation
7
hydrogen bond
7
ligand
7
Binding Sites
6
Hemoglobin
6
Humans
6
Hydrogen Bonding
6
Kinetics
6
Oxygen
6
controlled study
6
ligand binding
6
nonhuman
6
oxygen
6
protein structure
6
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1“...In this work, we compare the performance of different DFT implementations, using analytical...”
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2“...Monte Carlo simulations using a hybrid quantum and classical mechanical potential were performed...”
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3“... towards ·OH radicals in water was investigated by performing ultrasonic irradiation experiments...”
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4“...The ubiquitous heme proteins perform a wide variety of tasks that rely on the subtle regulation...”
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5“... interactions, calculations were also performed on the complex protonated at the cyanide trans to the nitrosyl...”
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6por Robaldo, L., Pontiggia, R., Di Lella, S., Estrin, D.A., Engels, J.W., Iribarren, A.M., Montserrat, J.M.“...The hybridization performance of a set of 12-mer RNA:RNA duplexes containing 2′-C-methyluridine, 5...”
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7“...Heme proteins are found in all living organisms and are capable of performing a wide variety...”
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8“... have performed molecular dynamics simulations of the natural (crystallographic) and inverted (changing...”
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9“... characterization of these species is incomplete. We have performed density functional theory (DFT) calculations...”
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10“... by performing calculations on [HO-](H2O), [Br-](H2O), [HBr](H2O), and [H2O](H2O) isolated dimers at 0 K...”
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11“... of the human galectin family. In this work we performed an integrated computational analysis of all individual...”
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12“...Hybrid quantum-classical molecular-dynamics simulations were performed for the dissociation process...”
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13por Marcolongo, J.P., Zeida, A., Semelak, J.A., Foglia, N.O., Morzan, U.N., Estrin, D.A., Lebrero, M.C.G., Scherlis, D.A.“... optimized to perform efficient molecular dynamics simulations at the QM/MM DFT level, allowing...”
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14por Nicoletti, F.P., Droghetti, E., Boechi, L., Bonamore, A., Sciamanna, N., Estrin, D.A., Feis, A., Boffi, A., Smulevich, G.“... been singly, doubly, or triply replaced by a Phe residue, to perform a detailed study on H-bonding...”
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15por Bikiel, D.E., Boechi, L., Capece, L., Crespo, A., De Biase, P.M., Di Lella, S., González Lebrero, M.C., Martí, M.A., Nadra, A.D., Perissinotti, L.L., Scherlis, D.A., Estrin, D.A.“...Heme proteins are found in all living organisms, and perform a wide variety of tasks ranging from...”
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16“... been performed to investigate structural changes with temperature and solvation. The predominant...”
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17“...Heme proteins are ubiquitous in nature and perform many diverse functions in all kingdoms of life...”
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18“... calculations were performed at the optimized gas phase geometries using a generalized gradient approximation...”
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19por 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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20“... to the iron. We performed computer simulations to address the migration and binding processes of H2S species...”
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