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1
Bacterial Cell Mechanics
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Bacterial Cell Mechanics

Auer, George K ; Weibel, Douglas B

Biochemistry (Easton), 2017-07, Vol.56 (29), p.3710-3724 [Periódico revisado por pares]

United States: American Chemical Society

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Combined Quantum Mechanics/Molecular Mechanics (QM/MM) Methods in Computational Enzymology
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Combined Quantum Mechanics/Molecular Mechanics (QM/MM) Methods in Computational Enzymology

van der Kamp, Marc W ; Mulholland, Adrian J

Biochemistry (Easton), 2013-04, Vol.52 (16), p.2708-2728 [Periódico revisado por pares]

United States: American Chemical Society

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3
Nitrosyl Myoglobins and Their Nitrite Precursors: Crystal Structural and Quantum Mechanics and Molecular Mechanics Theoretical Investigations of Preferred Fe–NO Ligand Orientations in Myoglobin Distal Pockets
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Nitrosyl Myoglobins and Their Nitrite Precursors: Crystal Structural and Quantum Mechanics and Molecular Mechanics Theoretical Investigations of Preferred Fe–NO Ligand Orientations in Myoglobin Distal Pockets

Wang, Bing ; Shi, Yelu ; Tejero, Jesús ; Powell, Samantha M ; Thomas, Leonard M ; Gladwin, Mark T ; Shiva, Sruti ; Zhang, Yong ; Richter-Addo, George B

Biochemistry (Easton), 2018-08, Vol.57 (32), p.4788-4802 [Periódico revisado por pares]

United States: American Chemical Society

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4
Characterization of the Sr(2+)- and Cd(2+)-Substituted Oxygen-Evolving Complex of Photosystem II by Quantum Mechanics/Molecular Mechanics Calculations
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Characterization of the Sr(2+)- and Cd(2+)-Substituted Oxygen-Evolving Complex of Photosystem II by Quantum Mechanics/Molecular Mechanics Calculations

Pitari, Fabio ; Bovi, Daniele ; Narzi, Daniele ; Guidoni, Leonardo

Biochemistry (Easton), 2015-09, Vol.54 (38), p.5959-5968 [Periódico revisado por pares]

United States

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5
Inactivation of TEM‑1 by Avibactam (NXL-104): Insights from Quantum Mechanics/Molecular Mechanics Metadynamics Simulations
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Inactivation of TEM‑1 by Avibactam (NXL-104): Insights from Quantum Mechanics/Molecular Mechanics Metadynamics Simulations

Sgrignani, Jacopo ; Grazioso, Giovanni ; De Amici, Marco ; Colombo, Giorgio

Biochemistry (Easton), 2014-08, Vol.53 (31), p.5174-5185 [Periódico revisado por pares]

United States: American Chemical Society

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6
Insight into the Mechanism of Hydrolysis of Meropenem by OXA-23 Serine-β-lactamase Gained by Quantum Mechanics/Molecular Mechanics Calculations
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Insight into the Mechanism of Hydrolysis of Meropenem by OXA-23 Serine-β-lactamase Gained by Quantum Mechanics/Molecular Mechanics Calculations

Sgrignani, Jacopo ; Grazioso, Giovanni ; De Amici, Marco

Biochemistry (Easton), 2016-09, Vol.55 (36), p.5191-5200 [Periódico revisado por pares]

United States: American Chemical Society

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7
Quantum Mechanics/Molecular Mechanics Studies of the Mechanism of Falcipain‑2 Inhibition by the Epoxysuccinate E64
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Quantum Mechanics/Molecular Mechanics Studies of the Mechanism of Falcipain‑2 Inhibition by the Epoxysuccinate E64

Arafet, Kemel ; Ferrer, Silvia ; Martí, Sergio ; Moliner, Vicent

Biochemistry (Easton), 2014-05, Vol.53 (20), p.3336-3346 [Periódico revisado por pares]

United States: American Chemical Society

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8
First Quantum Mechanics/Molecular Mechanics Studies of the Inhibition Mechanism of Cruzain by Peptidyl Halomethyl Ketones
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First Quantum Mechanics/Molecular Mechanics Studies of the Inhibition Mechanism of Cruzain by Peptidyl Halomethyl Ketones

Arafet, Kemel ; Ferrer, Silvia ; Moliner, Vicent

Biochemistry (Easton), 2015-06, Vol.54 (21), p.3381-3391 [Periódico revisado por pares]

United States: American Chemical Society

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9
Simulation of Catalytic Water Activation in Mitochondrial F 1 -ATPase Using a Hybrid Quantum Mechanics/Molecular Mechanics Approach: An Alternative Role for β-Glu 188
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Simulation of Catalytic Water Activation in Mitochondrial F 1 -ATPase Using a Hybrid Quantum Mechanics/Molecular Mechanics Approach: An Alternative Role for β-Glu 188

Martín-García, Fernando ; Mendieta-Moreno, Jesús I. ; Marcos-Alcalde, Íñigo ; Gómez-Puertas, Paulino ; Mendieta, Jesús

Biochemistry (Easton), 2013-02, Vol.52 (5), p.959-966 [Periódico revisado por pares]

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10
Quantum Mechanics/Molecular Mechanics Study of the Sialyltransferase Reaction Mechanism
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Quantum Mechanics/Molecular Mechanics Study of the Sialyltransferase Reaction Mechanism

Hamada, Yojiro ; Kanematsu, Yusuke ; Tachikawa, Masanori

Biochemistry (Easton), 2016-10, Vol.55 (40), p.5764-5771 [Periódico revisado por pares]

United States: American Chemical Society

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