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Towards theoretical analysis of long-range proton transfer kinetics in biomolecular pumps

Motivated by the long-term goal of theoretically analyzing long-range proton transfer (PT) kinetics in biomolecular pumps, a number of technical developments were made in the framework of QM/MM simulations. A set of collective reaction co-ordinates is proposed for characterizing the progress of long...

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Detalles Bibliográficos
Main Authors: König, P. H., Ghosh, N., Hoffmann, M., Elstner, M., Tajkhorshid, E., Frauenheim, Th., Cui, Q.
Formato: Artigo
Idioma:Inglês
Publicado: 2006
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Acceso en liña:https://ncbi.nlm.nih.gov/pmc/articles/PMC2728601/
https://ncbi.nlm.nih.gov/pubmed/16405327
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp052328q
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