Search Results - "Alonso de Armiño, Diego"

Spectroscopy in Complex Environments from QM–MM Simulations by Morzan, Uriel N, Alonso de Armiño, Diego J, Foglia, Nicolás O, Ramírez, Francisco, González Lebrero, Mariano C, Scherlis, Damián A, Estrin, Darío A

“…The applications of multiscale quantum–classical (QM–MM) approaches have shown an extraordinary expansion and diversification in the last couple of decades. A…”
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Kinetic and dynamical properties of truncated hemoglobins of the Antarctic bacterium Pseudoalteromonas haloplanktis TAC125 by Armiño, Diego Javier Alonso, Di Lella, Santiago, Montepietra, Daniele, Delcanale, Pietro, Bruno, Stefano, Giordano, Daniela, Verde, Cinzia, Estrin, Dario A., Viappiani, Cristiano, Abbruzzetti, Stefania

“…Due to the low temperature, the Antarctic marine environment is challenging for protein functioning. Cold‐adapted organisms have evolved proteins endowed with…”
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Nitric oxide binding to ferrous nitrobindins: A computer simulation investigation by Messias, Andresa, Pasquadibisceglie, Andrea, Alonso de Armiño, Diego, De Simone, Giovanna, Polticelli, Fabio, Coletta, Massimo, Ascenzi, Paolo, Estrin, Darío A.

“…[Display omitted] The figure depicts Nitrobindin and Myoglobin proteins with a focus on their heme group. Nitrobindin shows a greater Fe-porphyrin plane…”
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A quartic force field coordinate substitution scheme using hyperbolic sine coordinates by Alonso de Armiño, Diego J., Bustamante, Carlos M.

“…Quartic force fields (QFF) are currently the most cost‐effective method for the approximation of potential energy surfaces for the calculation of anharmonic…”
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Interaction of the small-molecule kinase inhibitors tofacitinib and lapatinib with membranes by Haralampiev, Ivan, Alonso de Armiño, Diego Javier, Luck, Meike, Fischer, Markus, Abel, Tobias, Huster, Daniel, Di Lella, Santiago, Scheidt, Holger A., Müller, Peter

“…Lapatinib and tofacitinib are small-molecule kinase inhibitors approved for the treatment of advanced or metastatic breast cancer and rheumatoid arthritis,…”
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The role of the distal cavity in carbon monoxide stabilization in the coproheme decarboxylase enzyme from C. diphtheriae by Sebastiani, Federico, Dali, Andrea, Alonso de Armiño, Diego Javier, Campagni, Lorenzo, Patil, Gaurav, Becucci, Maurizio, Hofbauer, Stefan, Estrin, Dario A., Smulevich, Giulietta

“…This work focuses on the carbon monoxide adducts of the wild-type and selected variants of the coproheme decarboxylase from actinobacterial Corynebacterium…”
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Conformational properties and spectroscopic characterization of m-chlorosulfinylaniline by Chemes, Doly M., Alonso de Armiño, Diego J., Cutin, Edgardo H., Robles, Norma L.

“…In the present work we report a combined experimental and theoretical study on the molecular structure and vibrational spectra of m-chlorosulfinylaniline. The…”
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Synthesis, characterization and vibrational studies of p-chlorosulfinylaniline by Chemes, Doly M., Alonso de Armiño, Diego J., Cutin, Edgardo H., Oberhammer, Heinz, Robles, Norma L.

“…p-Cholorosulfinylaniline was prepared by the reaction of p-chloroaniline and SOCl2. The structural, conformational and configurational properties of the…”
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Specific intermolecular interactions of conserved water molecules with amino acids in the Galectin-1 carbohydrate recognition domain by Di Lella, Santiago, Petruk, Ariel A., Armiño, Diego J. Alonso de, Álvarez, Rosa M.S.

“…Water molecules, rigidly associated to protein surfaces, play a key role in stabilizing biomolecules and participating in their biological functions. Recent…”
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