Photochemistry of Thymine in Solution and DNA Revealed by an Electrostatic Embedding QM/MM Combined with Mixed-Reference Spin-Flip TDDFT.

Huix-Rotllant, Miquel; Schwinn, Karno; Pomogaev, Vladimir; Farmani, Maryam; Ferré, Nicolas; Lee, Seunghoon; Choi, Cheol Ho

Huix-Rotllant, Miquel; Schwinn, Karno; Pomogaev, Vladimir; Farmani, Maryam; Ferré, Nicolas; Lee, Seunghoon; Choi, Cheol Ho.

Afiliación

Huix-Rotllant M; Aix-Marseille Univ, CNRS, ICR, Marseille13013, France.
Schwinn K; Aix-Marseille Univ, CNRS, ICR, Marseille13013, France.
Pomogaev V; Department of Chemistry, Kyungpook National University, Daegu41566, South Korea.
Farmani M; Department of Chemistry, Kyungpook National University, Daegu41566, South Korea.
Ferré N; Aix-Marseille Univ, CNRS, ICR, Marseille13013, France.
Lee S; Division of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena, California91125, United States.
Choi CH; Department of Chemistry, Kyungpook National University, Daegu41566, South Korea.

J Chem Theory Comput ; 19(1): 147-156, 2023 Jan 10.

Article en En | MEDLINE | ID: mdl-36574493

Asunto(s)

Simulación de Dinámica Molecular; Timina; Timina/química; Teoría Funcional de la Densidad; Electricidad Estática; Dímeros de Pirimidina; ADN

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Texto completo: 1 Base de datos: MEDLINE Asunto principal: Timina / Simulación de Dinámica Molecular Tipo de estudio: Prognostic_studies Idioma: En Revista: J Chem Theory Comput Año: 2023 Tipo del documento: Article

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