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Calculation of adsorption free energy for solute-surface interactions using biased replica-exchange molecular dynamics

The adsorption behavior of a biomolecule, such as a peptide or protein, to a functionalized surface is of fundamental importance for a broad range of applications in biotechnology. The adsorption free energy for these types of interactions can be determined from a molecular dynamics simulation using...

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Détails bibliographiques
Auteurs principaux: Wang, Feng, Stuart, Steven J., Latour, Robert A.
Format: Artigo
Langue:Inglês
Publié: 2008
Sujets:
Accès en ligne:https://ncbi.nlm.nih.gov/pmc/articles/PMC2746080/
https://ncbi.nlm.nih.gov/pubmed/19768127
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1116/1.2840054
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