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Charge sensitivity approach to mutual polarization of reactants: molecular mechanics perspective
Charge sensitivity analysis (CSA) in force-field atoms resolution was applied to describe the mutual polarization of reactants as well as charge-transfer (CT) effects. An inclusion complex of β-cyclodextrin with salicylic acid was used as a model system. Three CSA models were taken into account and...
Shranjeno v:
| izdano v: | J Mol Model |
|---|---|
| Main Authors: | , , |
| Format: | Artigo |
| Jezik: | Inglês |
| Izdano: |
Springer Berlin Heidelberg
2013
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| Teme: | |
| Online dostop: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4271185/ https://ncbi.nlm.nih.gov/pubmed/23392762 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s00894-013-1757-4 |
| Oznake: |
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