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PubPharm (3)
1
Quantum mechanics/molecular mechanics studies of the mechanism of cysteine protease inhibition by peptidyl-2,3-epoxyketonesElectronic supplementary information (ESI) available: Time evolution of the RMSD of backbone atoms of the protein and the inhibitor, free energy surfaces computed as 1D-PMF and 2D-PMF at the AM1d/MM level, representative snapshots of key states of the reaction derived from the 1D-PMFs, selected averaged distances obtained for the key states located along the 1D-PMFs, representative snapshots of the states involved in the reaction with the water molecule acting as acid. See DOI: 10.1039/c7cp01726j
enthalten in:
Physical chemistry, chemical physics
| 2017
von
Arafet, K.
|
Ferrer, S.
|
González, F.
| +1
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2
First quantum mechanics/molecular mechanics studies of the inhibition mechanism of cruzain by peptidyl halomethyl ketones
enthalten in:
Biochemistry
| 2015
von
Arafet, K.
|
Ferrer, S.
|
Moliner, V.
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3
Quantum Mechanics/Molecular Mechanics Studies of the Mechanism of Falcipain-2 Inhibition by the Epoxysuccinate E64
enthalten in:
Biochemistry
| 2014
von
Arafet, K.
|
Ferrer, S.
|
Martí, S.
| +1
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1
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Catalytic Domain - drug effects
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Chagas Disease - microbiology
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Cysteine Endopeptidases - chemistry
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Cysteine Endopeptidases - metabolism
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Cysteine Proteinase Inhibitors - chemistry
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Cysteine Proteinase Inhibitors - pharmacology
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Ketones - chemistry
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Protozoan Proteins - antagonists & inhibitors
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Protozoan Proteins - chemistry
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Protozoan Proteins - metabolism
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Trypanosoma cruzi - drug effects
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Trypanosoma cruzi - enzymology
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