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Drude Polarizable Force Field for Aliphatic Ketones and Aldehydes, and their Associated Acyclic Carbohydrates
The majority of computer simulations exploring biomolecular function employ Class I additive force fields (FF), which do not treat polarization explicitly. Accordingly, much effort has been made into developing models that go beyond the additive approximation. Development and optimization of the Dru...
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| Publicado no: | J Comput Aided Mol Des |
|---|---|
| Main Authors: | , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2017
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5392138/ https://ncbi.nlm.nih.gov/pubmed/28190218 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s10822-017-0010-0 |
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