Publication: Solvation Layer of Antifreeze Proteins Analyzed with a Markov State Model
Solvation Layer of Antifreeze Proteins Analyzed with a Markov State Model
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Wellig, S., & Hamm, P. (2018). Solvation Layer of Antifreeze Proteins Analyzed with a Markov State Model. Journal of Physical Chemistry B, 122(49), 11014–11022. https://doi.org/10.1021/acs.jpcb.8b04491
Abstract
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Three structurally very different antifreeze proteins (AFPs) are studied, addressing the question as to what extent the hypothesized preordering-binding mechanism is still relevant in the second solvation layer of the protein and beyond. Assuming a two-state model of water, the solvation layers are analyzed with the help of molecular dynamics simulations together with a Markov state model, which investigates the local tedrahedrality of the water hydrogen-bond network around a given water molecule. It has been shown previously that thi
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- Wellig, Sebastian
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Wellig, S., & Hamm, P. (2018). Solvation Layer of Antifreeze Proteins Analyzed with a Markov State Model. Journal of Physical Chemistry B, 122(49), 11014–11022. https://doi.org/10.1021/acs.jpcb.8b04491
