{Many|Numerous|Several|A lot of|Quite a few|Lots of} simulation {methods|techniques|strategies|approaches|procedures|solutions} {concerning|regarding} solvated molecules are {based|primarily based} {on the|around the} assumption that the solvated species {and the|and also the|as well as the|along with the|plus the} solvent {can be|may be|could be|might be|is often|is usually} characterized by some representative structure {of the|from the|in the|on the|with the|of your} solute {and some|and a few} embedding {potential|possible|prospective} corresponding to this structure.This assumption is re-examined and generalized for conformationally {flexible|versatile} solutes. {In the|Within the|Inside the} proposed and investigated generalization, the solute is characterized by a set of representative structures {and the|and also the|as well as the|along with the|plus the} corresponding embedding potentials. The representative structures are identified by {means|indicates|implies|signifies|suggests} of subdividing the statistical ensemble, which {in this|within this} {work|function|perform|operate} is generated by a constant-temperature molecular dynamics simulation. The embedding {potential|possible|prospective} defined in Frozen-Density Embedding Theory is {used|utilized|employed|utilised|applied|made use of} to characterize {the average|the typical} {effect|impact} {of the|from the|in the|on the|with the|of your} solvent in {each|every|each and every|every single} subensemble.The numerical examples concern vertical excitation energies of protonated retinal Schiff bases in protein environments. {It is|It’s|It really is|It truly is|It can be|It is actually} comprehensively shown that subensemble averaging {leads to|results in} {huge|massive|large|enormous|big|substantial} computational savings {compared to|in comparison to|in comparison with|when compared with} explicit averaging {of the|from the|in the|on the|with the|of your} excitation energies {in the|within the|inside the} {whole|entire|complete} ensemble {while|whilst|although|even though|when|though} introducing only minor errors. 7-Bromo-5-fluoro-1-methyl-1H-indazole custom synthesis Price of (S,S)-Ph-Bisbox PMID:24455443
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