The determination {of the|from the|in the|on the|with the|of your} redox properties of nucleobases is of paramount {importance|significance|value} {to get|to obtain|to acquire|to have} insight {into the|in to the} charge-transfer processes in which {they are|they’re|they may be} involved, as {those|these} occurring in DNA-inspired biosensors. {Although|Even though|Though|Despite the fact that|While} {many|numerous|several|a lot of|quite a few|lots of} theoretical and experimental {studies|research} {have been|happen to be|have already been} {conducted|performed|carried out}, the {value|worth} {of the|from the|in the|on the|with the|of your} one-electron oxidation potentials of nucleobases {is not|isn’t|just isn’t|is just not|will not be} {well|nicely|effectively|properly} defined. {Moreover|Furthermore|In addition|Additionally}, {the most|probably the most|essentially the most|one of the most|by far the most} {appropriate|suitable|proper|acceptable} theoretical protocol to model the redox properties has not been established {yet|however|but}. {In this|Within this} {work|function|perform|operate}, {we have|we’ve|we’ve got} implemented and evaluated {different|various|distinct|diverse|unique|distinctive} static and dynamic approaches to compute the one-electron oxidation potentials of solvated nucleobases. {In the|Within the|Inside the} static framework, two thermodynamic cycles {have been|happen to be|have already been} tested to assess their accuracy against the direct determination of oxidation potentials {from the|in the} adiabatic ionization energies. Then, the introduction of vibrational sampling, the {effect|impact} of implicit and explicit solvation models, {and the|and also the|as well as the|along with the|plus the} application {of the|from the|in the|on the|with the|of your} Marcus theory {have been|happen to be|have already been} analyzed {through|via|by means of|by way of} dynamic {methods|techniques|strategies|approaches|procedures|solutions}. {The results|The outcomes} revealed that the static direct determination {provides|offers|gives|supplies|delivers} {more|much more|a lot more|far more|additional|extra} {accurate|correct|precise} {results|outcomes|final results|benefits} than thermodynamic cycles. {Moreover|Furthermore|In addition|Additionally}, the {effect|impact} of sampling has not shown {to be|to become} relevant, {and the|and also the|as well as the|along with the|plus the} {results|outcomes|final results|benefits} are {improved|enhanced} {within the|inside the} dynamic framework when the Marcus theory is applied, {especially|particularly|specifically|specially|in particular} in explicit solvent, with respect {to the|towards the|for the} direct {approach|method|strategy}. {Finally|Lastly|Ultimately}, the presence of {different|various|distinct|diverse|unique|distinctive} tautomers in water {does not|doesn’t|will not} {affect|impact|have an effect on|influence} {significantly|considerably|substantially|drastically} the one-electron oxidation potentials. 1226898-93-6 site 1530793-63-5 web PMID:25818744
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