Video Experimental Relacionado

Updated: Jan 8, 2026

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
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Respuesta Electrónica Inducida por Ligando Habilita Simulaciones Predictivas QM/MM

Nichika Ozawa1, Nahoko Kuroki2, Hirotoshi Mori1

  • 1Department of Applied Chemistry, Faculty of Science and Engineering, Chuo University, Bunkyo-ku, Tokyo, Japan.

Advanced science (Weinheim, Baden-Wurttemberg, Germany)
|December 23, 2025
PubMed
Resumen

Este estudio introduce un método objetivo para definir regiones de mecánica cuántica/mecánica molecular (QM/MM) en simulaciones. Este enfoque mejora la precisión predictiva para sistemas moleculares grandes, reduciendo los costos computacionales.

Palabras clave:
método híbrido cuántico/clásico (QM/MM)respuesta electrónica inducida por ligandosimulación multiescala racionaldefinición de sitio activo guiada por orbitales moleculares semiempíricos (FMO)

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