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Progresses in Ab Initio QM/MM Free Energy Simulations of Electrostatic Energies in Proteins: Accelerated QM/MM Studies of pK(a), Redox Reactions and Solvation Free Energies

Hybrid quantum mechanical / molecular mechanical (QM/MM) approaches have been used to provide a general scheme for chemical reactions in proteins. However, such approaches still present a major challenge to computational chemists, not only because of the need for very large computer time in order to...

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Hlavní autoři: Kamerlin, Shina C. L., Haranczyk, Maciej, Warshel, Arieh
Médium: Artigo
Jazyk:Inglês
Vydáno: 2009
Témata:
On-line přístup:https://ncbi.nlm.nih.gov/pmc/articles/PMC2679392/
https://ncbi.nlm.nih.gov/pubmed/19055405
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp8071712
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