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Developing an effective polarizable bond method for small molecules with application to optimized molecular docking
Electrostatic interaction plays an essential role in protein–ligand binding. Due to the polarization effect, electrostatic interactions are largely impacted by their local environments. However, traditional force fields use fixed point charge–charge interactions to describe electrostatic interaction...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
The Royal Society of Chemistry
2020
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9052371/ https://www.ncbi.nlm.nih.gov/pubmed/35495446 http://dx.doi.org/10.1039/d0ra01483d |