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A FFLUX Water Model: Flexible, Polarizable and with a Multipolar Description of Electrostatics
Key to progress in molecular simulation is the development of advanced models that go beyond the limitations of traditional force fields that employ a fixed, point charge‐based description of electrostatics. Taking water as an example system, the FFLUX framework is shown capable of producing models...
| Autores principales: | , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
John Wiley & Sons, Inc.
2019
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7004022/ https://www.ncbi.nlm.nih.gov/pubmed/31747059 http://dx.doi.org/10.1002/jcc.26111 |