La química computacional como herramienta para entender procesos químicos y bioquímicos a nivel molecular
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Con el avance de la tecnología, la química computacional se ha convertido en pieza clave de las investigaciones científicas. Hoy en día, la química computacional ha logrado obtener métodos y algoritmo capaces de reducir errores en la predicción de propiedades y simulación de eventos químicos llegando a ser comparables con resultados experimentales. Ser capaces de entender diferentes procesos químicos desde un punto de vista molecular, lo que muchas veces es imposible conseguir mediante la experimentación, hace de la química computacional una herramienta poderosa. Así, procesos como el descubrimiento de nuevos medicamentos, han dejado de depender del factor del azar, para transformarse en procesos más eficientes y racionales llegando a reducir el tiempo en un 50 %. En esta revisión, examinaremos algunos ejemplos de cómo la química computacional ha ayudado a tener un mejor entendimiento de procesos químicos como la sustitución nucleofílica de Vicarius, la interacción de nanopartículas de plata con moléculas orgánicas y el mecanismo de reacción de la biodegradación de la lignina en presencia de la lignina peroxidasa. También se presenta investigaciones sobre el posible mecanismo de acción de fármacos como el paracetamol o de los péptidos antimicrobianos extraídos del exudado de ranas.
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