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Long-Range Fit: Un paquete de software para la representación y el estudio de las interacciones moleculares de largo

Adrian L Batista-Planas¹, Ernesto Quintas-Sánchez¹, Richard Dawes¹

¹Department of Chemistry, Missouri University of Science and Technology, Rolla, Missouri 65409, United States.

Journal of chemical theory and computation

|January 27, 2026

Resumen

Desarrollamos long-range-fit (LRF), un paquete de software que automatiza el cálculo de las interacciones moleculares de largo alcance. LRF simplifica los cálculos complejos para predecir el comportamiento del sistema molecular, especialmente en condiciones de baja temperatura y baja densidad.

Área de la Ciencia:

Química computacional y modelización molecular.
Química cuántica y física teórica.

Sus antecedentes:

La descripción precisa de las fuerzas intermoleculares es crucial para la modelización de sistemas moleculares.
Las interacciones moleculares de largo alcance (electrostáticas, de inducción, de dispersión) son vitales en los regímenes de baja temperatura/baja densidad.
Los métodos tradicionales que utilizan la teoría de perturbaciones y las expansiones multipolares son complejos y dependen del sistema.

Objetivo del estudio:

Automatizar la generación y el ajuste de términos de interacción de largo alcance para moléculas arbitrarias.
Proporcionar un paquete de software fácil de usar para simplificar cálculos teóricos complejos.
Permitir la modelización precisa de sistemas moleculares abordando los desafíos de la derivación de expresiones analíticas.

Principales métodos:

Desarrollo del paquete de software long-range-fit (LRF).
Derivación e implementación de todos los términos de interacción hasta el 15º orden sin aproximaciones.
Utilización de la representación tensorial esférica con adaptación de simetría a todas las simetrías de grupos de puntos moleculares.

Principales resultados:

Generación y ajuste automatizados de términos de interacción de largo alcance para diversos sistemas moleculares.
Implementación de términos de interacción de alto orden (hasta el 15º) sin aproximaciones.
Desarrollo de un paquete de software compatible con diversas representaciones de la región de interacción cercana.

Conclusiones:

El paquete de software long-range-fit (LRF) automatiza con éxito los cálculos complejos de las fuerzas intermoleculares.
LRF proporciona una herramienta robusta y eficiente para investigadores en química computacional y física.
La superficie de energía potencial generada mejora la precisión y aplicabilidad de la modelización molecular.

Palabras clave:

interacciones moleculares de largo alcance modelización molecular cálculos teóricos potencial de interacción química computacional fuerzas intermoleculares teoría de perturbaciones expansiones multipolares representación tensorial esférica simetría de grupo de puntos

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