Role of Non-Covalent Interactions in Carbonic Anhydrase I—Topiramate Complex Based on QM/MM Approach

Carbonic anhydrase (CA) I with a Topiramate (TPM) complex was investigated on the basis of a Quantum Mechanics/Molecular Mechanics (QM/MM) approach. The QM part was treated using Density Functional Theory (DFT) while the MM was simulated using Amberff14SB and GAFF force fields. In addition, the TIP3...

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Detalles Bibliográficos
Autores principales: Wojtkowiak, Kamil, Jezierska, Aneta
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2023
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10146004/
https://www.ncbi.nlm.nih.gov/pubmed/37111236
http://dx.doi.org/10.3390/ph16040479

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10146004/
https://www.ncbi.nlm.nih.gov/pubmed/37111236
http://dx.doi.org/10.3390/ph16040479

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