<?xml version="1.0" encoding="ISO-8859-1"?><article xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance">
<front>
<journal-meta>
<journal-id>2960-2467</journal-id>
<journal-title><![CDATA[e-Revista Multidisciplinaria del Saber]]></journal-title>
<abbrev-journal-title><![CDATA[e-Rev. Multidiscip. Saber]]></abbrev-journal-title>
<issn>2960-2467</issn>
<publisher>
<publisher-name><![CDATA[Centro de Investigación en Tecnologías de Salud y Ambiente (CITSA)]]></publisher-name>
</publisher>
</journal-meta>
<article-meta>
<article-id>S2960-24672025000100242</article-id>
<article-id pub-id-type="doi">10.61286/e-rms.v3i.234</article-id>
<title-group>
<article-title xml:lang="es"><![CDATA[Optimización y validación de modelos computacionales DFT, Ab Initio y G3/G4 para la caracterización físico-química de neurotransmisores en fase gaseosa]]></article-title>
<article-title xml:lang="en"><![CDATA[Optimization and validation of computational models: DFT, Ab Initio, and G3/G4 for the physicochemical characterization of neurotransmitters in the gas pase]]></article-title>
</title-group>
<contrib-group>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Challapa Velásquez]]></surname>
<given-names><![CDATA[Nancy Mariela]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Rebaza Osores]]></surname>
<given-names><![CDATA[José Manuel]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
</contrib-group>
<aff id="Af1">
<institution><![CDATA[,Instituto Peruano de Energía Nuclear  ]]></institution>
<addr-line><![CDATA[San Borja ]]></addr-line>
<country>Perú</country>
</aff>
<aff id="Af2">
<institution><![CDATA[,Instituto Peruano de Energía Nuclear  ]]></institution>
<addr-line><![CDATA[San Borja ]]></addr-line>
<country>Perú</country>
</aff>
<pub-date pub-type="pub">
<day>00</day>
<month>12</month>
<year>2025</year>
</pub-date>
<pub-date pub-type="epub">
<day>00</day>
<month>12</month>
<year>2025</year>
</pub-date>
<volume>3</volume>
<copyright-statement/>
<copyright-year/>
<self-uri xlink:href="http://ve.scielo.org/scielo.php?script=sci_arttext&amp;pid=S2960-24672025000100242&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://ve.scielo.org/scielo.php?script=sci_abstract&amp;pid=S2960-24672025000100242&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://ve.scielo.org/scielo.php?script=sci_pdf&amp;pid=S2960-24672025000100242&amp;lng=en&amp;nrm=iso"></self-uri><abstract abstract-type="short" xml:lang="es"><p><![CDATA[Resumen La caracterización de la dopamina y su precursor, la L-DOPA, en fase gaseosa constituye un área de investigación con marcada escasez de datos experimentales. Comprender las propiedades físico-químicas intrínsecas de estas especies es esencial, dado su papel central en la neurotransmisión y su implicación directa en patologías neurodegenerativas como la enfermedad de Parkinson. Para abordar esta brecha, se empleó una metodología computacional avanzada que integra la Teoría del Funcional de la Densidad (DFT), métodos Ab Initio y teorías compuestas G3/G4. Esta aproximación permitió determinar con alta precisión la estabilidad termodinámica, la estructura molecular y la reactividad protónica de ambas moléculas. Los cálculos incluyeron un análisis conformacional exhaustivo, orientado a identificar los rotámeros más estables, los cuales fueron optimizados para obtener sus energías electrónicas, entalpías de formación y energías libres de Gibbs. Los resultados revelan que el rotámero G1a representa la conformación más estable de la dopamina neutra, aunque las diferencias energéticas con otros rotámeros como G2 y T son marginales, oscilando entre 2 y 5 kJ/mol según el método empleado. La aplicación de reacciones isodésmicas y de atomización resultó clave para mejorar la exactitud de las entalpías de formación, al mitigar errores sistemáticos inherentes a los cálculos teóricos. En síntesis, este estudio establece un conjunto de datos de referencia de alta calidad, fundamentales para la validación de modelos computacionales futuros y para el avance en la comprensión de la química fundamental de neurotransmisores en condiciones libres de solventes. Este conocimiento no solo fortalece la investigación básica, sino que también ofrece perspectivas prometedoras para el diseño racional de estrategias terapéuticas más eficaces.]]></p></abstract>
<abstract abstract-type="short" xml:lang="en"><p><![CDATA[Abstract The characterization of dopamine and its precursor, L-DOPA, in the gas phase constitutes an area of research with a marked scarcity of experimental data. Understanding the intrinsic physicochemical properties of these species is essential, given their central role in neurotransmission and their direct implication in neurodegenerative pathologies such as Parkinson's disease. To address this gap, an advanced computational methodology was employed, integrating Density Functional Theory (DFT), Ab Initio methods, and composite theories G3/G4. This approach allowed for the high-precision determination of the thermodynamic stability, molecular structure, and proton reactivity of both molecules. The calculations included an exhaustive conformational analysis aimed at identifying the most stable rotamers, which were optimized to obtain their electronic energies, enthalpies of formation, and Gibbs free energies. The results reveal that the G1a rotamer represents the most stable conformation of neutral dopamine. However, the energetic differences with other rotamers like G2 and T are marginal, oscillating between 2 and 5 kJ/mol depending on the method used. The application of isodesmic and atomization reactions proved key to improving the accuracy of the enthalpies of formation by mitigating systematic errors inherent to theoretical calculations. In summary, this study establishes a set of high-quality reference data, fundamental for the validation of future computational models and for advancing the understanding of the fundamental chemistry of neurotransmitters in solvent-free conditions. This knowledge not only strengthens basic research but also offers promising perspectives for the rational design of more effective therapeutic strategies.]]></p></abstract>
<kwd-group>
<kwd lng="es"><![CDATA[Dopamina]]></kwd>
<kwd lng="es"><![CDATA[L-DOPA]]></kwd>
<kwd lng="es"><![CDATA[fase gaseosa]]></kwd>
<kwd lng="es"><![CDATA[modelos computacionales]]></kwd>
<kwd lng="es"><![CDATA[reacciones isodésmicas]]></kwd>
<kwd lng="es"><![CDATA[neurodegenerativas]]></kwd>
<kwd lng="en"><![CDATA[Dopamine]]></kwd>
<kwd lng="en"><![CDATA[L-DOPA]]></kwd>
<kwd lng="en"><![CDATA[gas phase]]></kwd>
<kwd lng="en"><![CDATA[computational models]]></kwd>
<kwd lng="en"><![CDATA[isodesmic reactions]]></kwd>
<kwd lng="en"><![CDATA[neurodegenerative]]></kwd>
</kwd-group>
</article-meta>
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