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Parameterization of Boronates Using VFFDT and Paramfit for Molecular Dynamics Simulation
Boric acid, borate esters, and hydroxy derivatives are biologically active molecules. Thus, performing molecular dynamics simulations of these molecules is vital in terms of drug design, but it is difficult to find directly generated Amber parameters based on an ab initio method for these kinds of m...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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MDPI
2020
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7249141/ https://www.ncbi.nlm.nih.gov/pubmed/32397128 http://dx.doi.org/10.3390/molecules25092196 |