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ParaDynamics: An Effective and Reliable Model for Ab Initio QM/MM Free Energy Calculations and Related Tasks
Recent years have seen tremendous effort in the development of approaches with which to obtain quantum mechanics/molecular mechanics (QM/MM) free energies for reactions in the condensed phase. Nevertheless, there remain significant challenges to address, particularly the high computational cost invo...
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| Main Authors: | , , |
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| Formáid: | Artigo |
| Teanga: | Inglês |
| Foilsithe: |
2011
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| Ábhair: | |
| Rochtain Ar Líne: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3124314/ https://ncbi.nlm.nih.gov/pubmed/21618985 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp201217b |
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