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QM/MM free energy simulations: recent progress and challenges
Due to the higher computational cost relative to pure molecular mechanical (MM) simulations, hybrid quantum mechanical/molecular mechanical (QM/MM) free energy simulations particularly require a careful consideration of balancing computational cost and accuracy. Here we review several recent develop...
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| Udgivet i: | Mol Simul |
|---|---|
| Main Authors: | , , , , , |
| Format: | Artigo |
| Sprog: | Inglês |
| Udgivet: |
2016
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| Fag: | |
| Online adgang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4993472/ https://ncbi.nlm.nih.gov/pubmed/27563170 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1080/08927022.2015.1132317 |
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