MODELOS DE INTERACCIONES ATÓMICAS EN MECÁNICA MOLECULAR

Miguel Díaz; David Coll; David Vega

doi:10.15446/rev.fac.cienc.v13n1.109657

Publicado

2024-01-01

MODELOS DE INTERACCIONES ATÓMICAS EN MECÁNICA MOLECULAR

MODELS OF ATOMIC INTERACTIONS IN MOLECULAR MECHANICS

DOI:

https://doi.org/10.15446/rev.fac.cienc.v13n1.109657

Palabras clave:

mecánica molecular, modelos matemáticos, interacciones atómicas (es)
molecular mechanics, mathematical models, atomic interactions (en)

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Autores/as

Miguel Díaz Instituto Venezolano de Investigaciones Científicas, Venezuela https://orcid.org/0000-0001-6276-2156
David Coll Instituto Venezolano de Investigaciones Científicas, Venezuela https://orcid.org/0000-0001-7276-7049
David Vega Universidad de Carabobo

Resumen (es)
Resumen (en)

Esta revisión describe modelos de interacciones atómicas utilizados en la mecánica molecular, enfatizando consideraciones que se deben tener en cuenta para su implementación computacional. Estos modelos constituyen los términos de una función que aproxima la superficie de energía potencial de un sistema molecular, conocida como campo de fuerzas. Existen dos grupos de interacciones: enlazantes y no enlazantes. La primera categoría contempla potenciales estiramiento de enlace, flexión de enlaces, torsión de enlace y flexión respecto a un plano molecular. La segunda categoría contempla potenciales electrostáticos y de van der Waals. Las interacciones electrostáticas son descritas mediante la ley de Coulomb, requiriendo una metodología de asignación de cargas. Las interacciones de van der Waals son modeladas mediante términos de largo alcance asociados a la interacción entre dipolos inducidos, y mediante términos de corto alcance asociados a la improbabilidad de encontrar electrones con el mismo espín en el mismo lugar del espacio.

This review describes models of atomic interactions used in molecular mechanics, with an emphasis on considerations in their computational implementation. These models form a function approximating the potential energy surface of a molecular system, known as the force field. There are two groups of interactions: bonding and non-bonding. The former includes bond stretching, bending, torsion and out-of-plane bending potentials. The latter consists of electrostatic and van der Waals potentials. Electrostatic interactions are modeled by Coulomb's law and require a charge assignment method. Van der Waals interactions are modeled with long-range terms related to induced dipole interactions and short-range terms related to the improbability of finding electrons with the same spin state at the same location in space.

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APA

Díaz, M., Coll, D. y Vega, D. (2024). MODELOS DE INTERACCIONES ATÓMICAS EN MECÁNICA MOLECULAR. Revista de la Facultad de Ciencias, 13(1), 73–127. https://doi.org/10.15446/rev.fac.cienc.v13n1.109657

ACM

[1]

Díaz, M., Coll, D. y Vega, D. 2024. MODELOS DE INTERACCIONES ATÓMICAS EN MECÁNICA MOLECULAR. Revista de la Facultad de Ciencias. 13, 1 (ene. 2024), 73–127. DOI:https://doi.org/10.15446/rev.fac.cienc.v13n1.109657.

ACS

(1)

Díaz, M.; Coll, D.; Vega, D. MODELOS DE INTERACCIONES ATÓMICAS EN MECÁNICA MOLECULAR. Rev. Fac. Cienc. 2024, 13, 73-127.

ABNT

DÍAZ, M.; COLL, D.; VEGA, D. MODELOS DE INTERACCIONES ATÓMICAS EN MECÁNICA MOLECULAR. Revista de la Facultad de Ciencias, [S. l.], v. 13, n. 1, p. 73–127, 2024. DOI: 10.15446/rev.fac.cienc.v13n1.109657. Disponível em: https://revistas.unal.edu.co/index.php/rfc/article/view/109657. Acesso em: 20 abr. 2025.

Chicago

Díaz, Miguel, David Coll, y David Vega. 2024. «MODELOS DE INTERACCIONES ATÓMICAS EN MECÁNICA MOLECULAR». Revista De La Facultad De Ciencias 13 (1):73-127. https://doi.org/10.15446/rev.fac.cienc.v13n1.109657.

Harvard

Díaz, M., Coll, D. y Vega, D. (2024) «MODELOS DE INTERACCIONES ATÓMICAS EN MECÁNICA MOLECULAR», Revista de la Facultad de Ciencias, 13(1), pp. 73–127. doi: 10.15446/rev.fac.cienc.v13n1.109657.

IEEE

[1]

M. Díaz, D. Coll, y D. Vega, «MODELOS DE INTERACCIONES ATÓMICAS EN MECÁNICA MOLECULAR», Rev. Fac. Cienc., vol. 13, n.º 1, pp. 73–127, ene. 2024.

MLA

Díaz, M., D. Coll, y D. Vega. «MODELOS DE INTERACCIONES ATÓMICAS EN MECÁNICA MOLECULAR». Revista de la Facultad de Ciencias, vol. 13, n.º 1, enero de 2024, pp. 73-127, doi:10.15446/rev.fac.cienc.v13n1.109657.

Turabian

Díaz, Miguel, David Coll, y David Vega. «MODELOS DE INTERACCIONES ATÓMICAS EN MECÁNICA MOLECULAR». Revista de la Facultad de Ciencias 13, no. 1 (enero 1, 2024): 73–127. Accedido abril 20, 2025. https://revistas.unal.edu.co/index.php/rfc/article/view/109657.

Vancouver

1.

Díaz M, Coll D, Vega D. MODELOS DE INTERACCIONES ATÓMICAS EN MECÁNICA MOLECULAR. Rev. Fac. Cienc. [Internet]. 1 de enero de 2024 [citado 20 de abril de 2025];13(1):73-127. Disponible en: https://revistas.unal.edu.co/index.php/rfc/article/view/109657

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