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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...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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MDPI
2023
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| 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 |