Abstract
Чи дозволяє неемпірична квантова хімія зрозуміти природу пуриново-пуринових помилок, яких припускається реплікативна ДНК-полімераза?
Highlights
Çàïðîïîíîâàíî íîâèé ï3äõ3ä ùîäî ç’ÿñóâàííÿ ìîëåêóëÿðíèõ ìåõàí3çì3â ïîìèëêîâîãî ñèíòåçó ïóðèíîâî-ïóðèíîâèõ ïàð âèñîêîòî÷íèìè ÄÍÊ-ïîë3ìåðàçàìè, ÿêèé ðåàë3çîâàíî ç âèêîðèñòàííÿì íååìï3ðè÷íî¿ êâàíòîâî¿ õ3ì3¿ íà ð3âí3 òåîð3¿ MP2/6-311++G(d, p)//B3LYP/6-31G(d, p)
Based on ab initio quantum chemical calculations at the MP2/6–311++G(d,p)//B3LYP/6–31G(d,p) level of theory, we suggest a new approach, explaining molecular mechanisms of purine-purine mismatches formation by high fidelity DNA polymerases
Íà îñíîâ3 âïåðøå çàïðîïîíîâàíîãî ï3äõîäó, ùî ñòîñóoòüñÿ ìîëåêóëÿðíèõ ìåõàí3çì3â ïóðèíîâî-ïóðèíîâèõ ïîìèëîê ïðè åíçèìàòè÷í3é ðåïë3êàö3¿ ÄÍÊ, òà â3äïîâ3äíèõ êâàíòîâî-õ3ì3÷íèõ ðîçðàõóíê3â ìîæíà çðîáèòè âèñíîâîê ïðî òå, ùî ö3 ïîìèëêè ìîæëèâ3 ëèøå çà óìîâè ïåðåõîäó îñíîâè, ùî âêëþ÷àoòüñÿ, ó syn-êîíôîðìàö3þ, ïðè÷îìó ò3ëüêè â îäíîìó âèïàäêó – ïðè ñèíòåç3 íåïðàâèëüíèõ ïàð G×A – íå â3äáóâàoòüñÿ ïåðåõîäó îñíîâ ó ð3äê3ñíó òàóòîìåðíó ôîðìó
Summary
Çàïðîïîíîâàíî íîâèé ï3äõ3ä ùîäî ç’ÿñóâàííÿ ìîëåêóëÿðíèõ ìåõàí3çì3â ïîìèëêîâîãî ñèíòåçó ïóðèíîâî-ïóðèíîâèõ ïàð âèñîêîòî÷íèìè ÄÍÊ-ïîë3ìåðàçàìè, ÿêèé ðåàë3çîâàíî ç âèêîðèñòàííÿì íååìï3ðè÷íî¿ êâàíòîâî¿ õ3ì3¿ íà ð3âí3 òåîð3¿ MP2/6-311++G(d, p)//B3LYP/6-31G(d, p). Çàïðîïîíîâàíî íîâèé ï3äõ3ä äî ç’ÿñóâàííÿ ìîëåêóëÿðíèõ ìåõàí3çì3â íåïðàâèëüíîãî (ïîìèëêîâîãî) ñèíòåçó ïóðèíîâî-ïóðèíîâèõ ïàð âèñîêîòî÷íèìè (ðåïë3êàòèâíèìè) ÄÍÊ-ïîë3ìåðàçàìè [1], ÿêèé ãðóíòóoòüñÿ íà òàêèõ ì3ðêóâàííÿõ. Àâòîðè ïðèïóñêàþòü (3 íàì òàêå ïðèïóùåííÿ ââàæàoòüñÿ ö3ëêîì ëîã3÷íèì 3 òàêèì, ùî íå ñóïåðå÷èòü ñó÷àñíèì óÿâëåííÿì ïðî ìåõàí3çìè ôóíêö3îíóâàííÿ ðåïë3êàòèâíèõ ïîë3ìåðàç [2,3,4]), ùî ç-ïîì3æ óñ3õ ìîæëèâèõ ïóðèíîâî-ïóðèíîâèõ ïàð, óòâîðåíèõ ÿê çà ó÷àñò3 ð3äê3ñíèõ òàóòîìåð3â, òàê 3 îñíîâ â îñíîâí3é òàóòîìåðí3é ôîðì3 ç syn-îð3oíòàö3oþ â3äíîñíî öóêðîâîãî çàëèøêó [5], ñèíòåçóþòüñÿ ëèøå ò3 ç íèõ, ãåîìåòðè÷í3 ðîçì3ðè êîòðèõ â àêòèâíîìó öåíòð3 ïîë3ìåðàçè ó ïðîöåñ3 òåðìîäèíàì3÷íèõ ôëóêòóàö3é ìîæóòü áóòè àäàïòîâàí3 (ï3äëàøòîâàí3) äî ðîçì3ð3â, àíàëîã3÷íèõ êëàñè÷íèì Âîòñîí-Êðèê3âñüêèì ïàðàì A×T (T×A) òà G×C (C×G).
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