Search Results - "López, Gustavo E."

The Electronic Structures of Nickel-Palladium Alloy Clusters: A Density Functional Theory Study by Frank, Hilliary, Joseph, Wildy, McGregor, Donna, López, Gustavo E.

“…The structure of nickel-palladium (Ni-Pd) alloy clusters of the form NixPdy, where x + y = 7, 13, 55, and 147, and y = x-1, was determined using density…”
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Model for the peptide-free conformation of class II MHC proteins by Painter, Corrie A, Cruz, Anthony, López, Gustavo E, Stern, Lawrence J, Zavala-Ruiz, Zarixia

“…Major histocompatibility complex proteins are believed to undergo significant conformational changes concomitant with peptide binding, but structural…”
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The Importance of Nuclear Quantum Effects on the Thermodynamic and Structural Properties of Low-Density Amorphous Ice: A Comparison with Hexagonal Ice by Eltareb, Ali, Lopez, Gustavo E., Giovambattista, Nicolas

“…We study the nuclear quantum effects (NQE) on the thermodynamic properties of low-density amorphous ice (LDA) and hexagonal ice (I h) at P = 0.1 MPa and T ≥ 25…”
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Modeling Nonaqueous Proton Wires Built from Helical Peptides: Biased Proton Transfer Driven by Helical Dipoles by López, Gustavo E, Colón-Díaz, Inara, Cruz, Anthony, Ghosh, Sumana, Nicholls, Samantha B, Viswanathan, Usha, Hardy, Jeanne A, Auerbach, Scott M

“…We report gas-phase electronic structure calculations on helical peptides that act as scaffolds for imidazole-based hydrogen-bonding networks (proton wires)…”
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A continuum of amorphous ices between low-density and high-density amorphous ice by Eltareb, Ali, Lopez, Gustavo E., Giovambattista, Nicolas

“…Amorphous ices are usually classified as belonging to low-density or high-density amorphous ice (LDA and HDA) with densities ρ L D A  ≈ 0.94 g/cm 3 and ρ H D A…”
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Understanding proton transfer in non‐aqueous biopolymers based on helical peptides: A quantum mechanical study by Bian, Jiang, Cruz, Anthony, López‐Morales, Gabriel, Kyrylenko, Anton, McGregor, Donna, López, Gustavo E.

“…Histidine (an imidazole‐based amino acid) is a promising building block for short aromatic peptides containing a proton donor/acceptor moiety. Previous studies…”
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The gamma-butyrolactone receptors BulR1 and BulR2 of Streptomyces tsukubaensis: tacrolimus (FK506) and butyrolactone synthetases production control by Salehi-Najafabadi, Zahra, Barreiro, Carlos, Rodríguez-García, Antonio, Cruz, Anthony, López, Gustavo E., Martín, Juan F.

“…Streptomyces tsukubaensis is a well-established industrial tacrolimus producer strain, but its molecular genetics is very poorly known. This information…”
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Structural and magnetic properties of molecular beam epitaxy (MnSb2Te4)x(Sb2Te3)1−x topological materials with exceedingly high Curie temperature by Forrester, Candice R., Testelin, Christophe, Wickramasinghe, Kaushini, Levy, Ido, Demaille, Dominique, Hrabovsky, David, Ding, Xiaxin, Krusin-Elbaum, Lia, Lopez, Gustavo E., Tamargo, Maria C.

“…Tuning the properties of magnetic topological materials is of interest to realize exotic physical phenomena, new quantum phases and quasiparticles, and…”
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Quantum thermodynamics of (H2)x@C60 [x=1–2]: A path integral Monte Carlo study by Cruz, Anthony, López, Gustavo E.

“…The thermodynamic properties of H2 and (H2)2 inside C60 were computed using the path integral formalism. In accordance with experimental data, H2@C60 is…”
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Structural and Functional Characterization of Interleukin-24 based on Atomistic Molecular Modeling by Cruz, Anthony, Nguyen, Binh, Sauane, Moira, E Lopez, Gustavo

“…A three-dimensional structure of human IL-24 was obtained from known IL-19, IL-22, and IL-20 crystal structures. Binding free energies for IL-24 and IL-20 with…”
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Bimetallic Ni/Pd finite systems: Structure and thermodynamics of bimetallic Ni/Pd nanostructures in two and three dimensions by Nieves-Torres, Stephanie, Mo, Elizabeth, López, Gustavo E.

“…► Structure and thermodynamic of Ni/Pd bimetallic clusters as a function of composition. ► Melting and low temperature order–disorder transitions in Ni/Pd…”
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Probing the limits of supramolecular G-quadruplexes using atomistic molecular dynamics simulations by García-Arriaga, Marilyn, Acosta-Santiago, Maxier, Cruz, Antony, Rivera-Rivera, José M., López, Gustavo E., Rivera, José M.

“…[Display omitted] •Hierarchical assembly of SGQs keep entropic costs low.•Isomeric SGQs vary in the interfacial contacts between consecutive G-tetrads.•The…”
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The Harmonic and Gaussian Approximations in the Potential Energy Landscape Formalism for Quantum Liquids by Zhou, Yang, Lopez, Gustavo E., Giovambattista, Nicolas

“…The potential energy landscape (PEL) formalism has been used in the past to describe the behavior of classical low-temperature liquids and glasses. Here, we…”
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Serological study of brucellosis in Argentine Creole sheep by López, Gustavo E., Peña, Sabrina, Escobar, Gabriela I., Hasan, Déborah B., Lucero, Nidia E.

“…Ovine cattle was introduced into America during the Spanish conquest with the second journey of Columbus to the Antilles and was disseminated throughout the…”
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Evidence of a liquid–liquid phase transition in H2O and D2O from path-integral molecular dynamics simulations by Eltareb, Ali, Lopez, Gustavo E., Giovambattista, Nicolas

“…We perform path-integral molecular dynamics (PIMD), ring-polymer MD (RPMD), and classical MD simulations of H 2 O and D 2 O using the q-TIP4P/F water model…”
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Surface aided replica exchange algorithm applied to the prewetting transition by Nieves-Torres, Stephanie, Lopez, Gustavo E

“…A novel algorithm, termed surface aided replica exchange (SARE), was introduced in which the fluid-surface interaction was varied in order to generate…”
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Quinoline-2-thiol Derivatives as Fluorescent Sensors for Metals, pH and HNO by O’Connor, Naphtali A., López, Gustavo E., Cruz, Anthony

“…A tautomeric equilibrium exists for quinoline-2-thiol and quinoline-2(1H)-thione. Quantum mechanical calculations predict the thione is the major tautomer and…”
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Molecular dynamic study of subtilisin Carlsberg in aqueous and nonaqueous solvents by Cruz, Anthony, Ramirez, Eunice, Santana, Alberto, Barletta, Gabriel, López, Gustavo E.

“…Using molecular dynamics simulations, we have obtained an important insight into the structural and dynamical changes exerted by a nonaqueous solvent on the…”
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Ab-initio investigation of Er3+ defects in tungsten disulfide by López-Morales, Gabriel I., Hampel, Alexander, López, Gustavo E., Menon, Vinod M., Flick, Johannes, Meriles, Carlos A.

“…•Computational methods are used to study a rare-earth-based defect in a 2D material.•A tungsten disulfide (WS2) monolayer hosts a stable substitutional Erbium…”
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Exploring the Correlation between Stability, Fluxionality, and Absorption Spectra of Ultrasmall CdSe Clusters: A Computational Study by López-Morales, Gabriel I., Kugelmas, Sarah J., Cruz, Anthony, Webster, Megan, McGregor, Donna, Kretzschmar, Ilona, López, Gustavo E.

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