3,846 research outputs found
A comparative QM/MM study of the reaction mechanism of the Hepatitis C virus NS3/NS4A protease with the three main natural substrates NS5A/5B, NS4B/5A and NS4A/4B
No full textThe reaction mechanism of the NS3/NS4A protease with the NS4B/5A and NS4A/4B natural substrates has been investigated using the QM/MM (quantum mechanics/molecular mechanics) approach, and some calculations have been performed on the reaction with the NS5A/5B natural substrate. This study widely extends a previous contribution of our group on the reaction mechanism with the NS5A/5B substrate, the main goal here being to understand the differences found between the reaction mechanism of each natural substrate and the role played by the enzymatic residues in the catalytic cycle. This knowledge will ultimately help in developing new NS3/NS4A protease inhibitors. The two first steps of the mechanism have been considered: Acylation and breaking of the peptide bond, with emphasis on the former one (rate limiting process). Energy and free energy profiles for both steps have been calculated at the AM1/MM level and corrected by means of MP2 ab initio calculations, being evident the importance of correlation energy. Acylation is the rate limiting step in all cases and occurs through a tetracoordinated intermediate, as previously suggested for other serine proteases. Specificities in the NS4B/5A mechanism can be attributed to the presence of a Proline residue in the substrate P2 position. The analysis of structures and energies confirm the importance of the oxyanion hole in the electrostatic stabilization of the tetracoordinated intermediate. Finally, the role of other residues, e.g., Arg-155 and Asp-79, has been explained, and the viability of Arg-155 mutants and its resistance to some protease inhibitors has been understood thanks to virtual mutation studies. © the Owner Societies
Proyecto de instalacion fotovoltaica en cubierta de 19.95 KWN
No full textCódigo de proyecto: GIE 11231Alejandro Sanchez Garcia; director de proyecto: Alfredo Gonzalez RosalesCurso 2011-2012Grado en Ingeniería Eléctrica (GIE)Escuela Politécnica Superio
New species of Pisionidens (Sigalionidae, Annelida) from Akumal, México
No full textPetersen, H. Cecilie B., Gonzalez, Brett C., Martínez, Alejandro, Worsaae, Katrine (2016): New species of Pisionidens (Sigalionidae, Annelida) from Akumal, México. Zootaxa 4136 (1): 165-173, DOI: 10.11646/zootaxa.4136.1.
A quantum mechanics/molecular mechanics study of the reaction mechanism of the hepatitis C virus NS3 protease with the NS5A/5B substrate
No full textsj-pdf-2-cep-10.1177_03331024211068074 - Supplemental material for Post-COVID-19 persistent headache: A multicentric 9-months follow-up study of 905 patients
No full textSupplemental material, sj-pdf-2-cep-10.1177_03331024211068074 for Post-COVID-19 persistent headache: A multicentric 9-months follow-up study of 905 patients by David Garcia-Azorin, Almudena Layos-Romero, Jesús Porta-Etessam, Javier A Membrilla, Edoardo Caronna, Alicia Gonzalez-Martinez, Álvaro Sierra Mencia, Tomás Segura, Nuria Gonzalez-García, Javier Díaz-de-Terán, Victor J Gallardo, Ana Beatriz Gago-Veiga, Alejandro Ballvé, Javier Trigo López, María Sastre-Real, Arnau Llauradó, Ana Cornejo, Íñigo de Lorenzo, Ángel Guerrero-Peral and Patricia Pozo-Rosich in Cephalalgia</p
sj-pdf-1-cep-10.1177_03331024211068074 - Supplemental material for Post-COVID-19 persistent headache: A multicentric 9-months follow-up study of 905 patients
No full textSupplemental material, sj-pdf-1-cep-10.1177_03331024211068074 for Post-COVID-19 persistent headache: A multicentric 9-months follow-up study of 905 patients by David Garcia-Azorin, Almudena Layos-Romero, Jesús Porta-Etessam, Javier A Membrilla, Edoardo Caronna, Alicia Gonzalez-Martinez, Álvaro Sierra Mencia, Tomás Segura, Nuria Gonzalez-García, Javier Díaz-de-Terán, Victor J Gallardo, Ana Beatriz Gago-Veiga, Alejandro Ballvé, Javier Trigo López, María Sastre-Real, Arnau Llauradó, Ana Cornejo, Íñigo de Lorenzo, Ángel Guerrero-Peral and Patricia Pozo-Rosich in Cephalalgia</p
Morphological convergence and adaptation in cave and pelagic scale worms (Polynoidae, Annelida)
No full textGonzalez et al. Scientific Reports. doi.org/10.1038/s41598-021-89459-
Morphological convergence and adaptation in cave and pelagic scale worms (Polynoidae, Annelida)
No full textGonzalez et al. Scientific Reports. doi.org/10.1038/s41598-021-89459-
Crisis y Fronteras, dos palabras peligrosas
No full textReview Essay of:
MORAES, Natalia, ROMERO; Hector, PEDREÑO, Andrés; ROVIRA, Antonio; SCHRIEWER, Klaus; RICO BECERRA, Juan Ignacio; GARCIA, Alejandro; HYNDMAN, Nikole; PEREZ GONZALEZ, Carmen; CALATAYUD, Esperanza Orihuela; VICENTE, Teresa, La crisis de los refugiados y los deberes de Europa, Los libros de la Catarata, Madrid, 2016, pp. 144.
JONES, Reece, Violent borders: refugees and the right to move, London, UK, Brooklyn, Verso, 2016, pp. 224Review Essay de:
MORAES, Natalia, ROMERO; Hector, PEDREÑO, Andrés; ROVIRA, Antonio; SCHRIEWER, Klaus; RICO BECERRA, Juan Ignacio; GARCIA, Alejandro; HYNDMAN, Nikole; PEREZ GONZALEZ, Carmen; CALATAYUD, Esperanza Orihuela; VICENTE, Teresa, La crisis de los refugiados y los deberes de Europa, Los libros de la Catarata, Madrid, 2016, pp. 144.
JONES, Reece, Violent borders: refugees and the right to move, London, UK, Brooklyn, Verso, 2016, pp. 22
Comparison of different quantum mechanical/molecular mechanics boundary treatments in the reaction of the hepatitis C virus NS3 protease with the NS5A/5B substrate
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