Search Results - "Codorniu‐Hernández, Edelsys"

Mobility Mechanism of Hydroxyl Radicals in Aqueous Solution via Hydrogen Transfer by Codorniu-Hernández, Edelsys, Kusalik, Peter G

“…The hydroxyl radical (OH*) is a highly reactive oxygen species that plays a salient role in aqueous solution. The influence of water molecules upon the…”
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Probing the mechanisms of proton transfer in liquid water by Codorniu-Hernández, Edelsys, Kusalik, Peter G.

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Insights into the Solvation and Mobility of the Hydroxyl Radical in Aqueous Solution by Codorniu-Hernández, Edelsys, Kusalik, Peter G

“…A detailed description of the local solvation structure and mobility of hydroxyl radicals (OH*) in aqueous solution near ambient conditions is provided by…”
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Mechanism of O(3P) Formation from a Hydroxyl Radical Pair in Aqueous Solution by Codorniu-Hernández, Edelsys, Hall, Kyle Wm, Boese, A. Daniel, Ziemianowicz, Daniel, Carpendale, Sheelagh, Kusalik, Peter G

“…The reaction mechanism for the rapid formation of a triplet oxygen atom, O­(3P), from a pair of triplet-state hydroxyl radicals in liquid water is explored…”
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Quantum Chemical Associations Ligand−Residue: Their Role to Predict Flavonoid Binding Sites in Proteins by Rolo-Naranjo, Alberto, Codorniu-Hernández, Edelsys, Ferro, Noel

“…A novel approach is applied for the prediction of potential binding sites in ligand−protein interactions. This methodology introduces an integral strategy…”
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Polyphenols bind to low density lipoprotein at biologically relevant concentrations that are protective for heart disease by Tung, Wei-Cheng, Rizzo, Bryan, Dabbagh, Yusef, Saraswat, Suraj, Romanczyk, Mark, Codorniu-Hernández, Edelsys, Rebollido-Rios, Rocio, Needs, Paul W., Kroon, Paul A., Rakotomanomana, Njara, Dangles, Olivier, Weikel, Karen, Vinson, Joe

“…There is ample evidence in the epidemiological literature that polyphenols, the major non-vitamin antioxidants in plant foods and beverages, have a beneficial…”
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Essential amino acids interacting with flavonoids: A theoretical approach by Codorniu‐Hernández, Edelsys, Mesa‐Ibirico, Ariel, Hernández‐Santiesteban, Richel, Montero‐Cabrera, Luis A., Martínez‐Luzardo, Francisco, Santana‐Romero, Jorge L., Borrmann, Tobias, Stohrer, Wolf‐D.

“…The interaction of two flavonoid species (resorcinolic and fluoroglucinolic) with the 20 essential amino acids was studied by the multiple minima hypersurface…”
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Structural changes on citronellol induced by gamma radiation by Rodríguez-Linares, Diana, Codorniu-Hernández, Edelsys, Aguilera-Corrales, Yuri, Rapado-Paneque, Manuel, Quert-Alvarez, Rolando, Ferro, Noel

“…Structural changes in pure citronellol after exposure to different doses of gamma radiation were elucidated by spectroscopic techniques and molecular modelling…”
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Aqueous production of oxygen atoms from hydroxyl radicals by Codorniu-Hernández, Edelsys, Hall, Kyle Wm, Ziemianowicz, Daniel, Carpendale, Sheelagh, Kusalik, Peter G

“…The behavior of the hydroxyl radical (OH*) in solution is significant to a broad range of scientific and technological fields. OH* is considered a highly…”
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Mechanism of O((3)P) formation from a hydroxyl radical pair in aqueous solution by Codorniu-Hernández, Edelsys, Hall, Kyle Wm, Boese, A Daniel, Ziemianowicz, Daniel, Carpendale, Sheelagh, Kusalik, Peter G

“…The reaction mechanism for the rapid formation of a triplet oxygen atom, O((3)P), from a pair of triplet-state hydroxyl radicals in liquid water is explored…”
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Cross-talk between amino acid residues and flavonoid derivatives: insights into their chemical recognition by Boese, A Daniel, Codorniu-Hernández, Edelsys

“…Currently, there is a general consensus that flavonoids exert their antioxidant activity through their ability to interact with a broad range of proteins,…”
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The hemibond as an alternative condensed phase structure for the hydroxyl radical by Codorniu-Hernandez, Edelsys, Boese, A. Daniel, Kusalik, Peter G

“…Despite the critical importance of the hydroxyl radical in major scientific fields, there are still open questions on the behavior of this species in the…”
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Quantum relativistic investigation about the coordination and bonding effects of different ligands on uranyl complexes by Páez-Hernández, Dayán, Ramírez-Tagle, Rodrigo, Codorniu-Hernández, Edelsys, Montero-Cabrera, Luis A., Arratia-Pérez, Ramiro

“…The coordination and bonding effects of equatorial ligands on uranyl dication (UO 2 2+) has been studied using relativistic density functional theory. New…”
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Pseudo-phase portrait applied to pattern recognition in flavonoid–protein interactions by Rolo-Naranjo, Alberto, Rebollido-Rios, Rocio, Melchor-Rodriguez, Kenia, Codorniu-Hernández, Edelsys

“…Pattern recognition represents an attractive scientific field in the study of biological interactions. The interactions between flavonoids and proteins are…”
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Theoretical affinity order among flavonoids and amino acid residues: An approach to understand flavonoid–protein interactions by Codorniu-Hernández, Edelsys, Rolo-Naranjo, Alberto, Montero-Cabrera, Luis A.

“…The theoretical affinity order previously suggested for the interactions of flavanol species with the 20 amino acid residues was strengthened by different…”
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Theoretical study on the thermolysis of methyl-3-hydroxypropanoate in m-xylene solution by Rodríguez-Linares, Diana, Codorniu-Hernández, Edelsys, Velez-Ortíz, Ederley, Murillo-López, Juliana-Andrea, Villegas-Bolaños, Paola-Andrea, Quijano-Tobón, Jairo

“…Solvent effects on the thermolysis of methyl-3-hydroxypropanoate in m-xylene were studied through the SCIPCM model (MP2/6-31G(d)) and the Multiple Minima…”
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Formal theory of the comparative relations: its application to the study of quantum similarity and dissimilarity measures and indices by Miranda-Quintana, Ramón-Alain, Cruz-Rodes, Roberto, Codorniu-Hernandez, Edelsys, Batista-Leyva, Alfo José

“…The study proposes a formal theory of comparative relations characterized by a group of abstract definitions and axioms. This abstract characterization allows…”
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MO-calculations on the solvation effects on the structure of natural flavonoids in aqueous and acetone phases by Codorniu-Hernández, Edelsys, Mesa-Ibirico, Ariel, Montero-Cabrera, Luis, Martinez-Luzardo, Francisco, Stohrer, Wolf-Dieter

“…In order to reproduce the solvation effects on the monomers and dimers of naturally occurring flavonoid structures, a complete screening of their multiple…”
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Theoretical study of flavonoids and proline interactions. Aqueous and gas phases by Codorniu-Hernández, Edelsys, Mesa-Ibirico, Ariel, Montero-Cabrera, Luis A., Martı́nez-Luzardo, Francisco, Borrmann, Tobias, Stohrer, Wolf-Dieter

“…Flavonoids are polyphenolic compounds found in all land plants and in plant-related foods. These compounds have many positive effects, and the interaction with…”
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ERICAs: Enabling insights into ab initio Molecular Dynamics simulations by Hall, Kyle Wm, Codorniu-Hernandez, Edelsys, Kusalik, Peter G., Carpendale, Sheelagh

“…We present Electronic & Radially-focused Instantaneous Coordinate Animations (ERICAs) as a visualization approach to represent the time evolution of the…”
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