Journal title
Bìofìzičnij Vìsnik

   
ARTICLE
TITLE

???????? ???????-????? ??? ???????? ?????????? ??????? ? ??????????

SUMMARY

????????????. ? ????? ?????????????? ?????? ? Nature (Nature. 1953;171:737) ??. ?. ?????? ?? F.H.C. ???? ?????????, ?? ????????? ??? ???????? ??? ????? ?????????? ?????? ?????????? ???????? ???????. ???? ??????, ????????? ?? ??????????? "?????????????-2019" (????) ?? ???????? ????????, ?, ?? ????, ??????? ?????????? ?? ???? ???????: (?) "???, ??????????? ????? ? ?????? ??????????? ???????, ??? ????????? ???? ??????? ? ???????????", ??????????? ???????? (Morgan AR. Trends Biochem. Sci. 1993;18:160–163); (??) ??? ?????????? ?????? ?????? ????????? ??????????? ???????? ? ????? ?????? ?? ???????? ????????? ??????-??????????? ???? [?×?]WC ??????????? ????? ????? ?????? ???????, ??????????? ?????? ????? ? ???? i ???????????? ???????? ??'????? ????????? ???? [?×?]WC (Kryachko ES, Sabin JR. Int. J. Quantum Chem. 2003;91:695–710). ????????, ?? ????? ??????????? ????????? ????? ????????????? ?? ?????????? ? 1,7 ????? ???? ????????? ? ?????????? ?????, ??, ?????????, ??????????? ??????? ? ?????? ?? ???????? ?????, ???'????? ? ????????? ?????? ? ??????????? ????????? ?? ???.???? ??????. ?????????? ?? ???????, ??????? ? ????????????, ? ???????? ?????????????? ??????????? ?????? ???????, ????????????? ? ????? ?????? ?? ???????? ??????-??????????? ???? [?×?]WC ? ???????? ??????? ?????? ??????????.????????? ?? ??????. ???????? ??????? ? ????'?????? ???????????, ????????? ?? ?????? ??????????? ???????. ??? ?????????? ???? ????????? ? ????????????? ?????? ??????? GAUSSIAN ??????? ??????????? ??????? ?????-??-????-????? (Becke-Lee-Yang-Parr), B3LYP.??????????. ? ?????? ???????? ????????? ? ???????????? ?????? ??????????? ??????? ? ???? ??????–????? ? ??????????, ?? ???? ????????????? (wobble) ??? ???? ???? ??????????. ????? ????????, ?? ????????? ????????? ?????? ?????? ??????????? ??????? ???? ??????–?????, ??????? ??????? ??????? ??????????? ????????????? ? ?????????? ? ?????????? ????? ? ???? ???? ?????????????? ? ?????????? ? ?? ?? ????????? ????? ???????? ??? ???? ???????? ?????? ? ???, ??, ????? ? ????, ?????????? ?? ??????????.????????. ? ?????? ????, ????????????? ???????????? ??????????? ???????? ???????-?????, ?? ???????? ? ????? ??????, ????????? ??? ???? ??????–?????, ????? ?????? ??????????? ???????. ???? ??????? ??????????? ?? ????????-??'???????-???????? ??????, ?? ???????? ?? ?????? ??????????? ????????????? ?? ?????????. ???????, ? ?????? ????, ?????????? ?????????????? ?????????????? ?????????? ?????? ? ?? ??????? ???????????? ??? ????????? ???? ???????? ?????? ? ??? ? ???????? ?????????? ????????? ?? ???.

PAGES
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