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Free energy surfaces for the interaction of D-glucose with planar aromatic groups in aqueous solution

Multidimensional potentials of mean force for the interactions in aqueous solution of both anomers of D-glucopyranose with two planar aromatic molecules, indole and para-methyl-phenol, have been calculated using molecular dynamics simulations with umbrella sampling and were subsequently used to esti...

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Bibliografske podrobnosti
Main Authors: Wohlert, Jakob, Schnupf, Udo, Brady, John W.
Format: Artigo
Jezik:Inglês
Izdano: American Institute of Physics 2010
Teme:
Online dostop:https://ncbi.nlm.nih.gov/pmc/articles/PMC2980541/
https://ncbi.nlm.nih.gov/pubmed/20969429
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.3496997
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