Matches in SemOpenAlex for { <https://semopenalex.org/work/W2165692951> ?p ?o ?g. }
- W2165692951 endingPage "1551" @default.
- W2165692951 startingPage "1545" @default.
- W2165692951 abstract "pH-responsive molecular tweezers have been proposed as an approach for targeting drug-delivery to tumors, which tend to have a lower pH than normal cells. We performed a computational study of a pH-responsive molecular tweezer using ab initio quantum chemistry in the gas-phase and molecular dynamics (MD) simulations in solution. The binding free energy in solution was calculated using steered MD. We observe, in atomistic detail, the pH-induced conformational switch of the tweezer and the resulting release of the drug molecule. Even when the tweezer opens, the drug molecule remains near a hydrophobic arm of the molecular tweezer. Drug release cannot occur, it seems, unless the tweezer is in a hydrophobic environment with low pH." @default.
- W2165692951 created "2016-06-24" @default.
- W2165692951 creator A5002995125 @default.
- W2165692951 creator A5021875533 @default.
- W2165692951 creator A5032670273 @default.
- W2165692951 date "2014-06-25" @default.
- W2165692951 modified "2023-09-24" @default.
- W2165692951 title "Drug release by pH-responsive molecular tweezers: Atomistic details from molecular modeling" @default.
- W2165692951 cites W1602020336 @default.
- W2165692951 cites W1964724705 @default.
- W2165692951 cites W1966026874 @default.
- W2165692951 cites W1966235871 @default.
- W2165692951 cites W1972440722 @default.
- W2165692951 cites W1976161355 @default.
- W2165692951 cites W1977496576 @default.
- W2165692951 cites W1978267970 @default.
- W2165692951 cites W1981353016 @default.
- W2165692951 cites W1982270378 @default.
- W2165692951 cites W1990038072 @default.
- W2165692951 cites W1996095059 @default.
- W2165692951 cites W1998613997 @default.
- W2165692951 cites W2015517515 @default.
- W2165692951 cites W2016032800 @default.
- W2165692951 cites W2016800344 @default.
- W2165692951 cites W2021034203 @default.
- W2165692951 cites W2023271753 @default.
- W2165692951 cites W2024787650 @default.
- W2165692951 cites W2028054907 @default.
- W2165692951 cites W2036570425 @default.
- W2165692951 cites W2037570317 @default.
- W2165692951 cites W2038533471 @default.
- W2165692951 cites W2040581884 @default.
- W2165692951 cites W2044591029 @default.
- W2165692951 cites W2046412723 @default.
- W2165692951 cites W2049726858 @default.
- W2165692951 cites W2049996223 @default.
- W2165692951 cites W2058210956 @default.
- W2165692951 cites W2058363175 @default.
- W2165692951 cites W2070646066 @default.
- W2165692951 cites W2078146328 @default.
- W2165692951 cites W2078409352 @default.
- W2165692951 cites W2079687789 @default.
- W2165692951 cites W2089442765 @default.
- W2165692951 cites W2092081923 @default.
- W2165692951 cites W2092157292 @default.
- W2165692951 cites W2092410819 @default.
- W2165692951 cites W2093381148 @default.
- W2165692951 cites W2094642658 @default.
- W2165692951 cites W2094859796 @default.
- W2165692951 cites W2102766931 @default.
- W2165692951 cites W2108836062 @default.
- W2165692951 cites W2118233996 @default.
- W2165692951 cites W2129695455 @default.
- W2165692951 cites W2130787030 @default.
- W2165692951 cites W2139333712 @default.
- W2165692951 cites W2143981217 @default.
- W2165692951 cites W2144664237 @default.
- W2165692951 cites W2145572439 @default.
- W2165692951 cites W2147993766 @default.
- W2165692951 cites W2148284063 @default.
- W2165692951 cites W2148941593 @default.
- W2165692951 cites W2149801992 @default.
- W2165692951 cites W2155603053 @default.
- W2165692951 cites W2156018947 @default.
- W2165692951 cites W2170402416 @default.
- W2165692951 cites W2173353533 @default.
- W2165692951 cites W2316928488 @default.
- W2165692951 cites W2329015355 @default.
- W2165692951 cites W2333770642 @default.
- W2165692951 doi "https://doi.org/10.1002/jcc.23652" @default.
- W2165692951 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/24962869" @default.
- W2165692951 hasPublicationYear "2014" @default.
- W2165692951 type Work @default.
- W2165692951 sameAs 2165692951 @default.
- W2165692951 citedByCount "2" @default.
- W2165692951 countsByYear W21656929512017 @default.
- W2165692951 countsByYear W21656929512018 @default.
- W2165692951 crossrefType "journal-article" @default.
- W2165692951 hasAuthorship W2165692951A5002995125 @default.
- W2165692951 hasAuthorship W2165692951A5021875533 @default.
- W2165692951 hasAuthorship W2165692951A5032670273 @default.
- W2165692951 hasConcept C121332964 @default.
- W2165692951 hasConcept C12554922 @default.
- W2165692951 hasConcept C147597530 @default.
- W2165692951 hasConcept C147789679 @default.
- W2165692951 hasConcept C159467904 @default.
- W2165692951 hasConcept C171250308 @default.
- W2165692951 hasConcept C178790620 @default.
- W2165692951 hasConcept C185592680 @default.
- W2165692951 hasConcept C192562407 @default.
- W2165692951 hasConcept C20198109 @default.
- W2165692951 hasConcept C25057246 @default.
- W2165692951 hasConcept C2779820397 @default.
- W2165692951 hasConcept C2781363786 @default.
- W2165692951 hasConcept C32909587 @default.
- W2165692951 hasConcept C59593255 @default.
- W2165692951 hasConcept C62520636 @default.
- W2165692951 hasConcept C86803240 @default.