Matches in SemOpenAlex for { <https://semopenalex.org/work/W114943397> ?p ?o ?g. }
- W114943397 endingPage "429" @default.
- W114943397 startingPage "397" @default.
- W114943397 abstract "Computational approaches at various levels have been used to elucidate the mechanism of the ammonium/ammonia transport process through the Escherichia coli AmtB membrane protein. Molecular dynamics (MD) simulations at the classical molecular mechanical (MM) level confirmed that only NH3 can transport through the highly hydrophobic AmtB channel. Thus, NH4 +, which is predominant in solution, must deprotonate before crossing the channel. Significantly, conformational analyses revealed that in the end of the recruitment vestibule, there is a hydrogen bond wire between NH4 + and the carboxylate group of Asp160 via two water molecules. Thus, Asp160 is most likely the proton acceptor from NH4 +. This explains the high conservation of Asp160 in Amt proteins and why the D160A mutant would completely quench the activity of AmtB. The proposed deprotonation mechanism was further examined by the combined QM/MM methods. Computations at both QM(DFT)/MM and QM(PM3)/MM levels concur that the proton transfer starts from a lose of a proton from a nearby water to Asp160 to form a hydroxide anion in the intermediate state, followed by a proton transfer from NH4 + to the hydroxide ion through a water molecule." @default.
- W114943397 created "2016-06-24" @default.
- W114943397 creator A5011717029 @default.
- W114943397 creator A5018002453 @default.
- W114943397 creator A5036253440 @default.
- W114943397 date "2010-01-01" @default.
- W114943397 modified "2023-09-26" @default.
- W114943397 title "Transport Mechanism in the Escherichia coli Ammonia Channel AmtB: A Computational Study" @default.
- W114943397 cites W105269333 @default.
- W114943397 cites W105839754 @default.
- W114943397 cites W1254580001 @default.
- W114943397 cites W1488538240 @default.
- W114943397 cites W1501773294 @default.
- W114943397 cites W1548898848 @default.
- W114943397 cites W1613664118 @default.
- W114943397 cites W1753746324 @default.
- W114943397 cites W1761707887 @default.
- W114943397 cites W1803719049 @default.
- W114943397 cites W1825874823 @default.
- W114943397 cites W1958380177 @default.
- W114943397 cites W1963630470 @default.
- W114943397 cites W1963752430 @default.
- W114943397 cites W1969355717 @default.
- W114943397 cites W1971082486 @default.
- W114943397 cites W1972806457 @default.
- W114943397 cites W1973565199 @default.
- W114943397 cites W1974749543 @default.
- W114943397 cites W1975160218 @default.
- W114943397 cites W1975877124 @default.
- W114943397 cites W1976394766 @default.
- W114943397 cites W1976499671 @default.
- W114943397 cites W1979223859 @default.
- W114943397 cites W1983493485 @default.
- W114943397 cites W1984150649 @default.
- W114943397 cites W1986010823 @default.
- W114943397 cites W1988295340 @default.
- W114943397 cites W1988485815 @default.
- W114943397 cites W1988850184 @default.
- W114943397 cites W1995087505 @default.
- W114943397 cites W1996403326 @default.
- W114943397 cites W1996914499 @default.
- W114943397 cites W1997135238 @default.
- W114943397 cites W1997173539 @default.
- W114943397 cites W1999268401 @default.
- W114943397 cites W1999565713 @default.
- W114943397 cites W2001834673 @default.
- W114943397 cites W2004303971 @default.
- W114943397 cites W2005030208 @default.
- W114943397 cites W2007764378 @default.
- W114943397 cites W2008100556 @default.
- W114943397 cites W2009069785 @default.
- W114943397 cites W2009081452 @default.
- W114943397 cites W2009459299 @default.
- W114943397 cites W2011479722 @default.
- W114943397 cites W2014588856 @default.
- W114943397 cites W2015841140 @default.
- W114943397 cites W2016190213 @default.
- W114943397 cites W2022696619 @default.
- W114943397 cites W2025003147 @default.
- W114943397 cites W2026423508 @default.
- W114943397 cites W2027301739 @default.
- W114943397 cites W2027408247 @default.
- W114943397 cites W2027815611 @default.
- W114943397 cites W2028022118 @default.
- W114943397 cites W2030795020 @default.
- W114943397 cites W2031314489 @default.
- W114943397 cites W2031920211 @default.
- W114943397 cites W2033850470 @default.
- W114943397 cites W2035624606 @default.
- W114943397 cites W2035687084 @default.
- W114943397 cites W2036064962 @default.
- W114943397 cites W2038417675 @default.
- W114943397 cites W2039425860 @default.
- W114943397 cites W2041500621 @default.
- W114943397 cites W2042588029 @default.
- W114943397 cites W2042717435 @default.
- W114943397 cites W2043901868 @default.
- W114943397 cites W2045120197 @default.
- W114943397 cites W2046002103 @default.
- W114943397 cites W2047895413 @default.
- W114943397 cites W2051234617 @default.
- W114943397 cites W2052327916 @default.
- W114943397 cites W2053895127 @default.
- W114943397 cites W2054285456 @default.
- W114943397 cites W2054525948 @default.
- W114943397 cites W2054881399 @default.
- W114943397 cites W2057653269 @default.
- W114943397 cites W2058206198 @default.
- W114943397 cites W2059121232 @default.
- W114943397 cites W2059838064 @default.
- W114943397 cites W2062061207 @default.
- W114943397 cites W2062249432 @default.
- W114943397 cites W2063449571 @default.
- W114943397 cites W2065372326 @default.
- W114943397 cites W2066961392 @default.
- W114943397 cites W2067140406 @default.
- W114943397 cites W2069238522 @default.
- W114943397 cites W2070056713 @default.