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Assessing the performance of the MM/PBSA and MM/GBSA methods: I. The accuracy of binding free energy calculations based on molecular dynamics simulations

The Molecular Mechanics/Poisson Boltzmann Surface Area (MM/PBSA) and the Molecular Mechanics/Generalized Born Surface Area (MM/GBSA) methods calculate binding free energies for macromolecules by combining molecular mechanics calculations and continuum solvation models. To systematically evaluate the...

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Hlavní autoři: Hou, Tingjun, Wang, Junmei, Li, Youyong, Wang, Wei
Médium: Artigo
Jazyk:Inglês
Vydáno: 2010
Témata:
On-line přístup:https://ncbi.nlm.nih.gov/pmc/articles/PMC3029230/
https://ncbi.nlm.nih.gov/pubmed/21117705
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ci100275a
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