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Estudio computacional de las transiciones morfológicas en la agregación del biosurfactante ácido láurico en agua
Computational Study of Morphological Transitions in the Aggregation of the Lauric Acid Biosurfactant in Water
Estudo computacional das transições morfológicas na agregação do biossurfactante ácido láurico em água
DOI:
https://doi.org/10.15446/rev.colomb.quim.v53n2.119290Palabras clave:
ácido láurico, dinámica molecular, transiciones morfológicas, sistemas micelares, biosurfactantes (es)Lauric acid, molecular dynamics, morphological transitions, micellar systems, biosurfactants (en)
ácido láurico, dinâmica molecular, transições morfológicas, sistemas micelares, biossurfactantes (pt)
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En este estudio se evaluaron las transiciones morfológicas en la agregación del ácido láurico en agua mediante simulaciones de dinámica molecular (DM) y utilizando el campo de fuerza GROMOS53A6 y el modelo de carga puntual simple (SPC). Para ello, se evaluaron sistemas con concentraciones variables de ácido láurico (de 1 a 80 moléculas) para analizar la formación, la estabilidad y los cambios estructurales de los agregados micelares. Los resultados mostraron que la morfología de los agregados depende de la concentración: a bajas concentraciones se formaron micelas esféricas, mientras que a mayores concentraciones se observaron estructuras elipsoidales. El radio de giro (Rg) y la excentricidad (e) confirmaron estas transiciones y se identificaron tres zonas de agregación. Además, se analizaron las interacciones tipo enlaces de hidrógeno, cruciales para la estabilidad micelar, mediante funciones de distribución acumulada (CDF). Este trabajo proporciona una visión a nivel molecular sobre el autoensamblaje de ácidos grasos, relevante para aplicaciones en nanotecnología y biomedicina.
In this study, morphological transitions in the aggregation of lauric acid in water were evaluated by molecular dynamics (MD) simulations using the GROMOS53A6 force field and Simple Point Charge (SPC) model. For this purpose, systems with varying concentrations of lauric acid (for 1 to 80 molecules) were evaluated to analyze the formation, stability, and structural changes of micellar aggregates. The results showed that the morphology of the aggregates was concentration-dependent: at low concentrations spherical micelles were formed, while at higher concentrations ellipsoidal structures were observed. The radius of gyration (Rg) and eccentricity (e) confirmed these transitions, and three aggregation zones were identified. In addition, hydrogen bond type interactions, crucial for micellar stability, were analyzed using cumulative distribution functions (CDF). This work provides molecular-level insight into the self-assembly of fatty acids, relevant to applications in nanotechnology and biomedicine.
Neste estudo, as transições morfológicas na agregação de ácido láurico em água foram avaliadas usando simulações de dinâmica molecular (MD) usando os campos de força GROMOS53A6 e o modelo de carga pontual simples (SPC). Para este fim, sistemas com concentrações variadas de ácido láurico (de 1 a 80 moléculas) foram testados para analisar a formação, estabilidade e mudanças estruturais de agregados micelares. Os resultados mostraram que a morfologia dos agregados é dependente da concentração: em baixas concentrações, micelas esféricas foram formadas, enquanto em concentrações mais altas, estruturas elipsoidais foram observadas. O raio de giração (Rg) e a excentricidade (e) confirmaram essas transições, e três zonas de agregação foram identificadas. Além disso, as interações de ligação de hidrogênio, cruciais para a estabilidade micelar, foram analisadas usando funções de distribuição cumulativas (CDF). Este trabalho fornece insights em nível molecular sobre a automontagem de ácidos graxos, relevantes para aplicações em nanotecnologia e biomedicina.
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Derechos de autor 2025 José G. Parra, Peter Iza, José A. Alcalá
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