Redox reactions play a {key|important|crucial|essential} {role|function|part} in {various|numerous|different|a variety of|several|many} biological processes, {including|such as|which includes|like} photosynthesis and respiration. Quantitative and predictive computational characterization of redox events is {therefore|consequently|as a result|for that reason|thus|hence} {highly|extremely|very|hugely} desirable for enriching our {knowledge|understanding|information|expertise|know-how} on mechanistic {features|attributes|functions|characteristics|capabilities|options} of biological redox-active macromolecules. {Here|Right here}, we present {the results|the outcomes} of computational {studies|research} {of the|from the|in the|on the|with the|of your} redox {potential|possible|prospective} of flavin adenine dinucleotide (FAD) in cryptochrome 1 from Arabidopsis thaliana (Cry1At). The {special|unique|particular|specific} {attention|interest|focus|consideration} is paid to {fundamental|basic} {aspects|elements} {of the|from the|in the|on the|with the|of your} theoretical description {such as|like|including|for example|for instance|which include} the effects of {environment|atmosphere} polarization and {of the|from the|in the|on the|with the|of your} long-range electrostatic interactions {on the|around the} computed energetic parameters. {Environment|Atmosphere} (protein {and the|and also the|as well as the|along with the|plus the} solvent) polarization is shown {to be|to become} {crucial|essential|vital|critical|important} for {accurate|correct|precise} estimates {of the|from the|in the|on the|with the|of your} redox {potential|possible|prospective}: hybrid quantum-classical {results|outcomes|final results|benefits} with and {without|with out|without having|with no|devoid of|without the need of} account for {environment|atmosphere} polarization differ by 1.{4|four} V. Long-range electrostatic interactions are shown to contribute significantly {to the|towards the|for the} computed redox {potential|possible|prospective} {value|worth} even {at the|in the} distances far beyond the protein outer surface. The theoretical estimate (0.07 V) {of the|from the|in the|on the|with the|of your} midpoint reduction {potential|possible|prospective} of FAD in Cry1At is reported for the first time and is in {good|great|excellent|very good|fantastic|superior} agreement with {available|accessible|obtainable|offered|readily available|out there} experimental {data|information}. H-Glu-OtBu uses Fmoc-Arg(Me,Pbf)-OH uses PMID:24487575
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