Search Results - "González, Mariano"
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Cross-class metallo-β-lactamase inhibition by bisthiazolidines reveals multiple binding modes
Published in Proceedings of the National Academy of Sciences - PNAS (28-06-2016)“…Metallo-β-lactamases (MBLs) hydrolyze almost all β-lactam antibiotics and are unaffected by clinically available β-lactamase inhibitors (βLIs). Active-site…”
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2
In-cell kinetic stability is an essential trait in metallo-β-lactamase evolution
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
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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4
Optimization of Conformational Dynamics in an Epistatic Evolutionary Trajectory
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
Published in Journal of chemical information and modeling (27-05-2024)“…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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6
Macroeconomic determinants of stock market betas
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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7
Catalytic borylation of methane
Published in Science (American Association for the Advancement of Science) (25-03-2016)“…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
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (19-11-2020)“…Fluorescence is commonly exploited to probe microscopic properties. An important example is tryptophan in protein environments, where variations in…”
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9
Non-Aromatic Fluorescence in Biological Matter: The Exception or the Rule?
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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10
Biogeography, habitat transitions and hybridization in a radiation of South American silverside fishes revealed by mitochondrial and genomic RAD data
Published in Molecular ecology (01-02-2020)“…Rivers and lake systems in the southern cone of South America have been widely influenced by historical glaciations, carrying important implications for the…”
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Term Structure of Risk Factor Premiums Used for Pricing Asset: Emerging vs. Developed Markets
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
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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13
Short hydrogen bonds enhance nonaromatic protein-related fluorescence
Published in Proceedings of the National Academy of Sciences - PNAS (25-05-2021)“…Fluorescence in biological systems is usually associated with the presence of aromatic groups. Here, by employing a combined experimental and computational…”
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14
The Computer-Vision Symptom Scale (CVSS17): development and initial validation
Published in Investigative ophthalmology & visual science (17-06-2014)“…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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15
The carbonyl-lock mechanism underlying non-aromatic fluorescence in biological matter
Published in Nature communications (13-11-2023)“…Challenging the basis of our chemical intuition, recent experimental evidence reveals the presence of a new type of intrinsic fluorescence in biomolecules that…”
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GPU Accelerated Implementation of Density Functional Theory for Hybrid QM/MM Simulations
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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17
Trends in size of tropical deforestation events signal increasing dominance of industrial-scale drivers
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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18
Transport and Spectroscopy in Conjugated Molecules: Two Properties and a Single Rationale
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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19
Dissipative Equation of Motion for Electromagnetic Radiation in Quantum Dynamics
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
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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