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Optimized Magnesium Force Field Parameters for Biomolecular Simulations with Accurate Solvation, Ion-Binding, and Water-Exchange Properties
[Image: see text] Magnesium ions play an essential role in many vital processes. To correctly describe their interactions in molecular dynamics simulations, an accurate parametrization is crucial. Despite the importance and considerable scientific effort, current force fields based on the commonly u...
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| Publicado no: | J Chem Theory Comput |
|---|---|
| Main Authors: | , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
American
Chemical Society
2021
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| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC8047801/ https://ncbi.nlm.nih.gov/pubmed/33720710 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.0c01281 |
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