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Accelerating QM/MM Free Energy Computations via Intramolecular Force Matching
The calculation of free energy differences between levels of theory has numerous potential pitfalls. Chief amongst them is the lack of overlap, i.e., ensembles generated at one level of theory (e.g., “low”) not being good approximations of ensembles at the other (e.g., “high”). Numerous strategies h...
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| Publicado no: | J Chem Theory Comput |
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| Main Authors: | , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2018
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6314469/ https://ncbi.nlm.nih.gov/pubmed/30300543 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.8b00517 |
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