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Polarizable Empirical Force Field for Halogen-containing Compounds Based on the Classical Drude Oscillator
The quality of the force field is crucial to ensure the accuracy of simulations used in molecular modeling, including computer-aided drug design (CADD). To perform more accurate modeling and simulations of halogenated molecules, in this study the polarizable force field based on the classical Drude...
Tallennettuna:
| Julkaisussa: | J Chem Theory Comput |
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| Päätekijät: | , |
| Aineistotyyppi: | Artigo |
| Kieli: | Inglês |
| Julkaistu: |
2018
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| Aiheet: | |
| Linkit: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5811359/ https://ncbi.nlm.nih.gov/pubmed/29357257 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.7b01086 |
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