Llwytho...
Enhancing Paradynamics for QM/MM Sampling of Enzymatic Reactions
Despite the enormous increase in computer power, it is still extremely challenging to obtain computationally converging sampling of ab initio QM/MM (QM(ai)/MM) free energy surfaces in condensed phases. The sampling problem can be significantly reduced by the use of the reference potential paradynami...
Wedi'i Gadw mewn:
| Cyhoeddwyd yn: | J Phys Chem B |
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| Prif Awduron: | , , |
| Fformat: | Artigo |
| Iaith: | Inglês |
| Cyhoeddwyd: |
2016
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| Pynciau: | |
| Mynediad Ar-lein: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5380004/ https://ncbi.nlm.nih.gov/pubmed/26866994 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jpcb.5b11966 |
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