The Importance of Charge Transfer and Solvent Screening in the Interactions of Backbones and Functional Groups in Amino Acid Residues and Nucleotides

Quantum mechanical (QM) calculations at the level of density-functional tight-binding are applied to a protein–DNA complex (PDB: 2o8b) consisting of 3763 atoms, averaging 100 snapshots from molecular dynamics simulations. A detailed comparison of QM and force field (Amber) results is presented. It i...

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Detalles Bibliográficos
Autores principales: Sladek, Vladimir, Fedorov, Dmitri G.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2022
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9654426/
https://www.ncbi.nlm.nih.gov/pubmed/36362296
http://dx.doi.org/10.3390/ijms232113514

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9654426/
https://www.ncbi.nlm.nih.gov/pubmed/36362296
http://dx.doi.org/10.3390/ijms232113514

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