Search Results - "González, Mariano"

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    In-cell kinetic stability is an essential trait in metallo-β-lactamase evolution by González, Lisandro J., Bahr, Guillermo, González, Mariano M., Bonomo, Robert A., Vila, Alejandro J.

    Published in Nature chemical biology (01-09-2023)
    “…Protein stability is an essential property for biological function. In contrast to the vast knowledge on protein stability in vitro, little is known about the…”
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    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

    Published in Chemical reviews (11-04-2018)
    “…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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    Optimization of Conformational Dynamics in an Epistatic Evolutionary Trajectory by González, Mariano M, Abriata, Luciano A, Tomatis, Pablo E, Vila, Alejandro J

    Published in Molecular biology and evolution (01-07-2016)
    “…The understanding of protein evolution depends on the ability to relate the impact of mutations on molecular traits to organismal fitness. Biological activity…”
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    Assessment of Embedding Schemes in a Hybrid Machine Learning/Classical Potentials (ML/MM) Approach by Grassano, Juan S., Pickering, Ignacio, Roitberg, Adrian E., González Lebrero, Mariano C., Estrin, Dario A., Semelak, Jonathan A.

    “…Machine learning (ML) methods have reached high accuracy levels for the prediction of in vacuo molecular properties. However, the simulation of large systems…”
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    Macroeconomic determinants of stock market betas by González, Mariano, Nave, Juan, Rubio, Gonzalo

    Published in Journal of empirical finance (01-01-2018)
    “…This paper proposes the mixed frequency conditional beta. We employ the MIDAS framework to estimate market betas as a weighted average of a high and low…”
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    Catalytic borylation of methane by Smith, Kyle T., Berritt, Simon, González-Moreiras, Mariano, Ahn, Seihwan, Smith, Milton R., Baik, Mu-Hyun, Mindiola, Daniel J.

    “…Despite steady progress in catalytic methods for the borylation of hydrocarbons, methane has not yet been subject to this transformation. Here we report the…”
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    Fluorescence Quantum Yields in Complex Environments from QM-MM TDDFT Simulations: The Case of Indole in Different Solvents by Díaz Mirón, Gonzalo, González Lebrero, Mariano C

    “…Fluorescence is commonly exploited to probe microscopic properties. An important example is tryptophan in protein environments, where variations in…”
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    Non-Aromatic Fluorescence in Biological Matter: The Exception or the Rule? by Morzan, Uriel N., Díaz Mirón, Gonzalo, Grisanti, Luca, González Lebrero, Mariano C., Kaminski Schierle, Gabriele S., Hassanali, Ali

    Published in The journal of physical chemistry. B (29-09-2022)
    “…While in the vast majority of cases fluorescence in biological matter has been attributed to aromatic or conjugated groups, peptides associated with…”
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    Term Structure of Risk Factor Premiums Used for Pricing Asset: Emerging vs. Developed Markets by González-Sánchez, Mariano

    Published in Emerging markets finance & trade (09-04-2022)
    “…The aim of this empirical study was to estimate and compare the term structure of risk factor premiums in developed and emerging markets. Most studies use…”
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    A multimodal study of the interplay between stress, executive function, and biometrics in game-based assessment by Albaladejo-González, Mariano, Gaspar-Marco, Rubén, Tsai, Nancy, Gómez Mármol, Félix, Ruipérez-Valiente, José A.

    Published in Expert systems with applications (15-05-2024)
    “…Managing stress is a crucial soft skill that affects cognitive performance and health. Stress detection through biometrics can be used to improve and evaluate…”
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    The Computer-Vision Symptom Scale (CVSS17): development and initial validation by González-Pérez, Mariano, Susi, Rosario, Antona, Beatriz, Barrio, Ana, González, Enrique

    “…To develop a questionnaire (in Spanish) to measure computer-related visual and ocular symptoms (CRVOS). A pilot questionnaire was created by consulting the…”
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    GPU Accelerated Implementation of Density Functional Theory for Hybrid QM/MM Simulations by Nitsche, Matías A, Ferreria, Manuel, Mocskos, Esteban E, González Lebrero, Mariano C

    Published in Journal of chemical theory and computation (11-03-2014)
    “…The hybrid simulation tools (QM/MM) evolved into a fundamental methodology for studying chemical reactivity in complex environments. This paper presents an…”
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    Trends in size of tropical deforestation events signal increasing dominance of industrial-scale drivers by Austin, Kemen G, González-Roglich, Mariano, Schaffer-Smith, Danica, Schwantes, Amanda M, Swenson, Jennifer J

    Published in Environmental research letters (01-05-2017)
    “…Deforestation continues across the tropics at alarming rates, with repercussions for ecosystem processes, carbon storage and long term sustainability. Taking…”
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    Transport and Spectroscopy in Conjugated Molecules: Two Properties and a Single Rationale by Ramirez, Francisco F, Bustamente, Carlos M, González Lebrero, Mariano C, Scherlis, Damián A

    Published in Journal of chemical theory and computation (12-05-2020)
    “…In the context of electron dynamics simulations, when the charge density of a molecule is subject to a perturbation in the form of a short electric field…”
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    Dissipative Equation of Motion for Electromagnetic Radiation in Quantum Dynamics by Bustamante, Carlos M, Gadea, Esteban D, Horsfield, Andrew, Todorov, Tchavdar N, González Lebrero, Mariano C, Scherlis, Damián A

    Published in Physical review letters (26-02-2021)
    “…The dynamical description of the radiative decay of an electronically excited state in realistic many-particle systems is an unresolved challenge. In the…”
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    Mechanical Characterization of Gypsum-Based Composites with Single-Use Sling Waste Fibers from Construction and Demolition Waste by Tasán Cruz, Dany, Villoria Sáez, Paola, González Cortina, Mariano, Asadi Ardebili, Anis, Atanes-Sánchez, Evangelina

    Published in Journal of materials in civil engineering (01-05-2024)
    “…Construction and demolition waste (CDW) produced in a construction work site generates problems in its management. Among the CDW, we can find polymers, which…”
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