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Molecular dynamics
Molecular dynamics simulations
12
Dynamics
10
Binding energy
8
Calculations
8
Density functional theory
8
Electronic structure
8
Quantum chemistry
8
Ligands
6
Proteins
6
Solvents
6
article
6
calculation
6
molecular dynamics
6
A-density
4
Acid-base equilibria
4
Amino acids
4
Atomic coordinate
4
Car-Parrinello molecular dynamics simulations
4
Car-Parrinello simulation
4
Chemical bonds
4
Computational costs
4
Constant of motion
4
Continuum mechanics
4
Continuum model
4
Continuum solvents
4
Crystal structure
4
Cytochrome C
4
DFT
4
Dielectric functions
4
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1Publicado 2018Materias: “...Calculations...”
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2Materias: “...Calculations...”
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3por Mocskos, Esteban Eduardo, Facelli, Julio César, Pickholz, Mónica Andrea, Ferraro, Marta BeatrizMaterias: “...Quantum-mechanical calculation...”
Publicado 2017
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4Materias: “...Quantum-mechanical calculation...”
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5por Rodríguez González, Miriam C., Carro, Pilar, Pensa, Evangelina Laura, Vericat, Carolina, Salvarezza, Roberto Carlos, Hernández Creus, AlbertoMaterias: “...Density functional calculations...”
Publicado 2017
Aportado por: SEDICI (UNLP)Articulo Preprint -
6Materias: “...Quantum calculation...”
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7Materias: “...Quantum calculation...”
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8Publicado 1996Materias: “...Calculations...”
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9Materias: “...Calculations...”
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10
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11Materias: “...calculation...”
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12
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13Materias: “...Quantum chemical calculations...”
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14Publicado 2010Materias: “...Molecular dynamics calculation...”
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15por Catarino, T., Pessanha, M., De Candia, A.G., Gouveia, Z., Fernandes, A.P., Pokkuluri, P.R., Murgida, D., Marti, M.A., Todorovic, S., Salgueiro, C.A.Materias: “...Molecular dynamics calculation...”
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16Materias: “...C. Ab initio calculations...”
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17Materias: “...C. Ab initio calculations...”
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18por Martí, Marcelo Adrián, Crespo, Alejandro, Capece, Luciana, Boechi, Leonardo, Bikiel, Damian Ezequiel, Estrin, Dario ArielMaterias: “...calculation...”
Publicado 2006
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19Materias: “...calculation...”
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20Publicado 2002Materias: “...Calculations...”