Electronic Circular Dichroism: a window into Molecular Chirality
Circular Dichroism (CD) spectroscopy is a powerful analytical technique for studying chiral molecular systems, with broad applications in life sciences. It measures the differential absorption between left- and right-circularly polarized light, providing insights into the structural arrangement of a...
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Universidade Estadual de Campinas
2025
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| Online Access: | https://econtents.sbu.unicamp.br/inpec/index.php/chemkeys/article/view/20713 |
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| author | Souza, Aguinaldo Morgon, Nelson Souza, Aguinaldo Morgon, Nelson Souza, Aguinaldo Morgon, Nelson |
| author_facet | Souza, Aguinaldo Morgon, Nelson Souza, Aguinaldo Morgon, Nelson Souza, Aguinaldo Morgon, Nelson |
| author_sort | Souza, Aguinaldo |
| collection | Portal da Incubadora de Periódicos Científicos, Acadêmicos e Educacionais |
| container_reference | Revista Chemkeys; Vol. 7 (2025): Publicação Contínua; e025003 |
| description | Circular Dichroism (CD) spectroscopy is a powerful analytical technique for studying chiral molecular systems, with broad applications in life sciences. It measures the differential absorption between left- and right-circularly polarized light, providing insights into the structural arrangement of asymmetric molecules. Instrumental advances over the past five decades have enabled precise measurements of CD signals, typically four orders of magnitude smaller than absorbance signals. Quantum mechanics-based computational methodologies, such as Density Functional Theory (DFT) and its Time-Dependent extension (TD-DFT), prove valuable for predicting and interpreting CD spectra. These approaches calculate electronic and optical properties of chiral molecules, complementing experimental analyses—particularly in complex systems where direct interpretation is challenging. Determining the absolute configuration of chiral molecules represents a central challenge in organic chemistry, biochemistry, and pharmacology. CD stands out as a primary technique for this purpose, with practical applications in drug development and natural product characterization; biotechnology (e.g., biosimilar production, where protein conformation must be preserved to ensure efficacy); and analysis of protein folding, stability, ligand binding, and responses to environmental changes. |
| first_indexed | 2025-10-08T14:23:14Z |
| format | Online |
| id | ojs-article-20713 |
| institution | Universidade Estadual de Campinas |
| issn | 2595-7430 |
| language | por |
| last_indexed | 2025-10-08T14:23:14Z |
| publishDate | 2025 |
| publisher | Universidade Estadual de Campinas |
| record_format | ojs |
| spelling | ojs-article-207132025-08-01T11:57:12Z Electronic Circular Dichroism: a window into Molecular Chirality Dicrosismo Circular Electrónico: una ventana a la Quiralidad Molecular Dicroísmo Circular Eletrônico: uma janela para a Quiralidade Molecular Souza, Aguinaldo Morgon, Nelson Souza, Aguinaldo Morgon, Nelson Souza, Aguinaldo Morgon, Nelson Circular Dichroism Spectroscopy Chirality Protein Secondary Structure Density Functional Theory Absolute Configuration Espectroscopía de Dicroísmo Circular Quiralidad Estructura Secundaria de Proteínas Teoría del Funcional de la Densidad Configuración Absoluta Conformación Proteica Espectroscopia de Dicroísmo Circular Quiralidade Estrutura Secundária de Proteínas Teoria do Funcional da Densidade Conformação Estrutural Absoluta Circular Dichroism (CD) spectroscopy is a powerful analytical technique for studying chiral molecular systems, with broad applications in life sciences. It measures the differential absorption between left- and right-circularly polarized light, providing insights into the structural arrangement of asymmetric molecules. Instrumental advances over the past five decades have enabled precise measurements of CD signals, typically four orders of magnitude smaller than absorbance signals. Quantum mechanics-based computational methodologies, such as Density Functional Theory (DFT) and its Time-Dependent extension (TD-DFT), prove valuable for predicting and interpreting CD spectra. These approaches calculate electronic and optical properties of chiral molecules, complementing experimental analyses—particularly in complex systems where direct interpretation is challenging. Determining the absolute configuration of chiral molecules represents a central challenge in organic chemistry, biochemistry, and pharmacology. CD stands out as a primary technique for this purpose, with practical applications in drug development and natural product characterization; biotechnology (e.g., biosimilar production, where protein conformation must be preserved to ensure efficacy); and analysis of protein folding, stability, ligand binding, and responses to environmental changes. La espectroscopía de dicroísmo circular (CD) es una técnica analítica poderosa para estudiar sistemas moleculares quirales, con amplias aplicaciones en ciencias de la vida. Mide la absorción diferencial entre luz circularmente polarizada izquierda y derecha, proporcionando información sobre la disposición estructural de moléculas asimétricas. Los avances instrumentales de las últimas cinco décadas han permitido mediciones precisas de señales de CD, típicamente cuatro órdenes de magnitud menores que las de absorbancia. Metodologías computacionales basadas en mecánica cuántica, como la Teoría del Funcional de la Densidad (DFT) y su extensión Dependiente del Tiempo (TD-DFT), resultan valiosas para predecir e interpretar espectros de CD. Estos enfoques calculan propiedades electrónicas y ópticas de moléculas quirales, complementando análisis experimentales, especialmente en sistemas complejos donde la interpretación directa es un desafío. La determinación de la configuración absoluta de moléculas quirales constituye uno de los retos centrales en química orgánica, bioquímica y farmacología. El CD destaca como técnica principal para este fin, con aplicaciones prácticas en: desarrollo de fármacos y caracterización de productos naturales; biotecnología (ej.: producción de biosimilares, donde debe preservarse la conformación proteica para garantizar eficacia); y análisis de plegamiento proteico, estabilidad, unión a ligandos y respuestas a cambios ambientales. A espectroscopia de dicroísmo circular (CD) é uma técnica analítica poderosa para estudar sistemas moleculares quirais, com amplas aplicações nas ciências da vida. Ela mede a absorção diferencial entre luz circularmente polarizada esquerda e direita, fornecendo informações sobre o arranjo estrutural de moléculas assimétricas. Avanços instrumentais das últimas cinco décadas permitiram medições precisas dos sinais de CD, tipicamente quatro ordens de magnitude menores que os de absorbância. Metodologias computacionais baseadas em mecânica quântica, como a Teoria do Funcional da Densidade (DFT) e sua extensão Dependente do Tempo (TD-DFT), mostram-se valiosas na previsão e interpretação de espectros de CD. Essas abordagens calculam propriedades eletrônicas e ópticas de moléculas quirais, complementando análises experimentais – especialmente em sistemas complexos onde a interpretação direta é desafiadora. A determinação da configuração absoluta de moléculas quirais constitui um dos desafios centrais em química orgânica, bioquímica e farmacologia. O CD destaca-se como principal técnica para esta finalidade, com aplicações práticas em: desenvolvimento de fármacos e caracterização de produtos naturais; biotecnologia (ex.: produção de biossimilares, onde a conformação proteica deve ser preservada para garantir eficácia); e na análise de enovelamento proteico, estabilidade, ligação a ligantes e respostas a mudanças ambientais. Universidade Estadual de Campinas 2025-08-01 info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion Texto Text Texto application/pdf https://econtents.sbu.unicamp.br/inpec/index.php/chemkeys/article/view/20713 10.20396/chemkeys.v7i00.20713 Revista Chemkeys; Vol. 7 (2025): Publicação Contínua; e025003 Revista Chemkeys; Vol. 7 (2025): Publicação Contínua; e025003 Revista Chemkeys; v. 7 (2025): Publicação Contínua; e025003 2595-7430 por https://econtents.sbu.unicamp.br/inpec/index.php/chemkeys/article/view/20713/14873 Brazil; Contemporary Brasil; Contemporáneo Brasil; Contemporâneo Copyright (c) 2025 Aguinaldo Souza, Nelson Morgon https://creativecommons.org/licenses/by-nc-sa/4.0 |
| spellingShingle | Souza, Aguinaldo Morgon, Nelson Souza, Aguinaldo Morgon, Nelson Souza, Aguinaldo Morgon, Nelson Circular Dichroism Spectroscopy Chirality Protein Secondary Structure Density Functional Theory Absolute Configuration Espectroscopía de Dicroísmo Circular Quiralidad Estructura Secundaria de Proteínas Teoría del Funcional de la Densidad Configuración Absoluta Conformación Proteica Espectroscopia de Dicroísmo Circular Quiralidade Estrutura Secundária de Proteínas Teoria do Funcional da Densidade Conformação Estrutural Absoluta Electronic Circular Dichroism: a window into Molecular Chirality |
| title | Electronic Circular Dichroism: a window into Molecular Chirality |
| title_full | Electronic Circular Dichroism: a window into Molecular Chirality |
| title_fullStr | Electronic Circular Dichroism: a window into Molecular Chirality |
| title_full_unstemmed | Electronic Circular Dichroism: a window into Molecular Chirality |
| title_short | Electronic Circular Dichroism: a window into Molecular Chirality |
| title_sort | electronic circular dichroism: a window into molecular chirality |
| topic | Circular Dichroism Spectroscopy Chirality Protein Secondary Structure Density Functional Theory Absolute Configuration Espectroscopía de Dicroísmo Circular Quiralidad Estructura Secundaria de Proteínas Teoría del Funcional de la Densidad Configuración Absoluta Conformación Proteica Espectroscopia de Dicroísmo Circular Quiralidade Estrutura Secundária de Proteínas Teoria do Funcional da Densidade Conformação Estrutural Absoluta |
| url | https://econtents.sbu.unicamp.br/inpec/index.php/chemkeys/article/view/20713 |
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