Search Results - "Appignanesi, Gustavo A."

Hydrogen Bond Dynamic Propensity Studies for Protein Binding and Drug Design by Menéndez, Cintia A, Accordino, Sebastián R, Gerbino, Darío C, Appignanesi, Gustavo A

“…We study the dynamic propensity of the backbone hydrogen bonds of the protein MDM2 (the natural regulator of the tumor suppressor p53) in order to determine…”
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Water populations in restricted environments of lipid membrane interphases by Alarcón, Laureano M., de los Angeles Frías, M., Morini, Marcela A., Belén Sierra, M., Appignanesi, Gustavo A., Anibal Disalvo, E.

“… We employ molecular dynamics simulations to study the hydration properties of Dipalmitoylphosphatidylcholine (DPPC) bilayers, both in the gel and the liquid…”
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Structure and dynamics of high- and low-density water molecules in the liquid and supercooled regimes by Montes de Oca, Joan Manuel, Rodriguez Fris, J. Ariel, Accordino, Sebastián R., Malaspina, David C., Appignanesi, Gustavo A.

“… By combining the local structure index with potential energy minimisations we study the local environment of the water molecules for a couple of water…”
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Design, synthesis and biological evaluation of 1,3-dihydroxyxanthone derivatives: Effective agents against acetylcholinesterase by Menéndez, Cintia A., Biscussi, Brunella, Accordino, Sebastián, Paula Murray, A., Gerbino, Darío C., Appignanesi, Gustavo A.

“…[Display omitted] •New inhibitors of AChE based on the privileged xanthone scaffold are proposed.•A rational design of these target structures was conducted.•A…”
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Wrapping effects within a proposed function-rescue strategy for the Y220C oncogenic mutation of protein p53 by Accordino, Sebastián R, Rodríguez Fris, J Ariel, Appignanesi, Gustavo A

“…Soluble proteins must protect their structural integrity from water attack by wrapping interactions which imply the clustering of nonpolar residues around the…”
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A structural determinant of the behavior of water at hydration and nanoconfinement conditions by Loubet, Nicolás A., Verde, Alejandro R., Appignanesi, Gustavo A.

“…The molecular nature of the phases that conform the two-liquid scenario is elucidated in this work in the light of a molecular principle governing water…”
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Persistent Local Structural Defectiveness as an Early Time Predictor of Intermittent Glassy Relaxation Events in Supercooled Water by Verde, Alejandro R., Alarcón, Laureano M., Accordino, Sebastián R., Appignanesi, Gustavo A.

“…To become a glass from the metastable supercooled state, a liquid experiences a dramatic dynamical slowing down within a narrow temperature window. However,…”
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Advances in the study of supercooled water by Gallo, Paola, Bachler, Johannes, Bove, Livia E., Böhmer, Roland, Camisasca, Gaia, Coronas, Luis E., Corti, Horacio R., de Almeida Ribeiro, Ingrid, de Koning, Maurice, Franzese, Giancarlo, Fuentes-Landete, Violeta, Gainaru, Catalin, Loerting, Thomas, de Oca, Joan Manuel Montes, Poole, Peter H., Rovere, Mauro, Sciortino, Francesco, Tonauer, Christina M., Appignanesi, Gustavo A.

“…In this review, we report recent progress in the field of supercooled water. Due to its uniqueness, water presents numerous anomalies with respect to most…”
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Structure and dynamics of nanoconfined water and aqueous solutions by Corti, Horacio R., Appignanesi, Gustavo A., Barbosa, Marcia C., Bordin, J. Rafael, Calero, Carles, Camisasca, Gaia, Elola, M. Dolores, Franzese, Giancarlo, Gallo, Paola, Hassanali, Ali, Huang, Kai, Laria, Daniel, Menéndez, Cintia A., de Oca, Joan M. Montes, Longinotti, M. Paula, Rodriguez, Javier, Rovere, Mauro, Scherlis, Damián, Szleifer, Igal

“…This review is devoted to discussing recent progress on the structure, thermodynamic, reactivity, and dynamics of water and aqueous systems confined within…”
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Biophysical interactions of phenolic acids from yerba mate tea with lipid membranes by Menéndez, Cintia A., Verde, Alejandro R., Alarcón, Laureano M., Appignanesi, Gustavo A.

“…Yerba mate (Ilex paraguariensis) tea is a well know source of phenolic antioxidants compounds. Caffeoyl derivatives are the primary constituents that account…”
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A journey into the local structural order of liquid water: from the insights earned by geometrically-inspired descriptors to the development of a brand new energy-based indicator by Verde, Alejandro R., Alarcón, Laureano M., Appignanesi, Gustavo A.

“…In this work, we review recent efforts to develop a structural order parameter that satisfactorily accounts for water’s anomalous behavior. Over the years, a…”
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Structural aspects of an energy-based water classification index and the structure–dynamics link in glassy relaxation by Verde, Alejandro R., de Oca, Joan Manuel Montes, Accordino, Sebastián R., Alarcón, Laureano M., Appignanesi, Gustavo A.

“…An energy-based structural indicator for water, V 4 , has been recently introduced by our group. In turn, in this work we aim at: (1) demonstrating that V 4 is…”
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Development of new 1, 3-dihydroxyacridone derivatives as Akt pathway inhibitors in skeletal muscle cells by Irazoqui, A. Paula, Menéndez, Cintia A., Steingruber, H. Sebastián, Gonzalez, Agustina, Appignanesi, Gustavo A., Buitrago, Claudia G., Gerbino, Darío C.

“…[Display omitted] •Identification of four new compounds based on the acridone scaffold as promising Akt pathway inhibitors.•The new synthetic inhibitors do not…”
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Experimental verification of rapid, sporadic particle motions by direct imaging of glassy colloidal systems by Fris, J Ariel Rodriguez, Appignanesi, Gustavo A, Weeks, Eric R

“…We analyze data from confocal microscopy experiments of a colloidal suspension to validate predictions of rapid sporadic events responsible for structural…”
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Studies on electrostatic interactions within model nano-confined aqueous environments of different chemical nature by Montes de Oca, Joan Manuel, Menéndez, Cintia A., Accordino, Sebastián R., Malaspina, David C., Appignanesi, Gustavo A.

“… We study the potential of mean force for pairs of parallel flat surfaces with attractive electrostatic interactions by employing model systems functionalized…”
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Wrapping mimicking in drug-like small molecules disruptive of protein-protein interfaces by Accordino, Sebastián R., Morini, Marcela A., Sierra, María Belén, Fris, J. Ariel Rodríguez, Appignanesi, Gustavo A., Fernández, Ariel

“…The discovery of small‐molecule drugs aimed at disrupting protein–protein associations is expected to lead to promising therapeutic strategies. The small…”
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Protein packing defects “heat up” interfacial water by Sierra, María Belén, Accordino, Sebastián R., Rodriguez-Fris, J. Ariel, Morini, Marcela A., Appignanesi, Gustavo A., Fernández Stigliano, Ariel

“…Ligands must displace water molecules from their corresponding protein surface binding site during association. Thus, protein binding sites are expected to be…”
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Hydration and Nanoconfined Water: Insights from Computer Simulations by Alarcón, Laureano M, Rodríguez Fris, J A, Morini, Marcela A, Sierra, M Belén, Accordino, S A, Montes de Oca, J M, Pedroni, Viviana I, Appignanesi, Gustavo A

“…The comprehension of the structure and behavior of water at interfaces and under nanoconfinement represents an issue of major concern in several central…”
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A role for a brachistochrone in the broken ergodicity scenario by Appignanesi, Gustavo A

“…We show that the time evolution of ergodic decomposition is outlined by a variational principle for a rather universal class of complex systems with a…”
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Brachistochrone approach to the relaxation dynamics of complex hierarchical systems by Appignanesi, Gustavo A

“…We investigate the structure and the relaxation dynamics of complex hierarchical systems from a variational point of view. First, an additional argument for…”
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