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Recent advances in QM/MM free energy calculations using reference potentials()

BACKGROUND: Recent years have seen enormous progress in the development of methods for modeling (bio)molecular systems. This has allowed for the simulation of ever larger and more complex systems. However, as such complexity increases, the requirements needed for these models to be accurate and phys...

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Bibliographische Detailangaben
Veröffentlicht in:Biochim Biophys Acta
Hauptverfasser: Duarte, Fernanda, Amrein, Beat A., Blaha-Nelson, David, Kamerlin, Shina C.L.
Format: Artigo
Sprache:Inglês
Veröffentlicht: Elsevier Pub. Co 2015
Schlagworte:
Online Zugang:https://ncbi.nlm.nih.gov/pmc/articles/PMC4547088/
https://ncbi.nlm.nih.gov/pubmed/25038480
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.bbagen.2014.07.008
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