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• W2610240441 abstract "Combined quantum mechanical molecular mechanics (QM/MM) calculations have become a popular methodology for efficient and accurate description of large molecular systems. In this work we introduce our development of a QM/MM framework based on two well‐known codes—NWChem and AMBER. As an initial application area we are focused on excited state properties of small molecules in an aqueous phase using an analogue of the green fluorescent protein (GFP) chromophore as a particular test case. Our approach incorporates high level coupled cluster theory for the analysis of excited states providing a reliable theoretical analysis of effects of an aqueous solvation environment on the photochemical properties of the GFP chromophore. Using a systematic approach, which involves comparison of gas phase and aqueous phase results for different protonation states and conformations, we resolve existing uncertainties regarding the theoretical interpretation of experimental data. We observe that the impact of aqueous environment on charged states generally results in blue shifts of the absorption spectra, but the magnitude of the effect is sensitive to both protonation state and conformation and can be rationalized based on charge movement into the area of higher/lower external electrostatic potentials. At neutral pH levels the experimentally observed absorption signal is most likely coming from the phenol protonated form. Our results also show that the high level electron correlated method is essential for a proper description of excited states of GFP. © 2017 Wiley Periodicals, Inc." @default.
• W2610240441 created "2017-05-12" @default.
• W2610240441 creator A5023443683 @default.
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• W2610240441 creator A5075571602 @default.
• W2610240441 creator A5079494932 @default.
• W2610240441 creator A5084351930 @default.
• W2610240441 date "2017-05-03" @default.
• W2610240441 modified "2023-09-26" @default.
• W2610240441 title "Combined quantum‐mechanical molecular mechanics calculations with NWChem and AMBER: Excited state properties of green fluorescent protein chromophore analogue in aqueous solution" @default.
• W2610240441 cites W1544900705 @default.
• W2610240441 cites W1695379209 @default.
• W2610240441 cites W1907088169 @default.
• W2610240441 cites W1964612599 @default.
• W2610240441 cites W1965092590 @default.
• W2610240441 cites W1965312230 @default.
• W2610240441 cites W1965758957 @default.
• W2610240441 cites W1968633753 @default.
• W2610240441 cites W1969396108 @default.
• W2610240441 cites W1972620395 @default.
• W2610240441 cites W1974144765 @default.
• W2610240441 cites W1974243596 @default.
• W2610240441 cites W1976499671 @default.
• W2610240441 cites W1980073547 @default.
• W2610240441 cites W1981477223 @default.
• W2610240441 cites W1982808369 @default.
• W2610240441 cites W1985175271 @default.
• W2610240441 cites W1988091937 @default.
• W2610240441 cites W1999143683 @default.
• W2610240441 cites W2001595895 @default.
• W2610240441 cites W2001741929 @default.
• W2610240441 cites W2003646393 @default.
• W2610240441 cites W2004303971 @default.
• W2610240441 cites W2006303855 @default.
• W2610240441 cites W2007331473 @default.
• W2610240441 cites W2010279200 @default.
• W2610240441 cites W2011960791 @default.
• W2610240441 cites W2014293907 @default.
• W2610240441 cites W2014724630 @default.
• W2610240441 cites W2014732296 @default.
• W2610240441 cites W2015835861 @default.
• W2610240441 cites W2021386222 @default.
• W2610240441 cites W2024473190 @default.
• W2610240441 cites W2025453705 @default.
• W2610240441 cites W2027393016 @default.
• W2610240441 cites W2027815611 @default.
• W2610240441 cites W2030239671 @default.
• W2610240441 cites W2030976617 @default.
• W2610240441 cites W2033777798 @default.
• W2610240441 cites W2036742051 @default.
• W2610240441 cites W2036809653 @default.
• W2610240441 cites W2039821693 @default.
• W2610240441 cites W2049063240 @default.
• W2610240441 cites W2049656974 @default.
• W2610240441 cites W2054285456 @default.
• W2610240441 cites W2055125035 @default.
• W2610240441 cites W2055563809 @default.
• W2610240441 cites W2056974079 @default.
• W2610240441 cites W2058254034 @default.
• W2610240441 cites W2058363175 @default.
• W2610240441 cites W2060161590 @default.
• W2610240441 cites W2060308180 @default.
• W2610240441 cites W2062538413 @default.
• W2610240441 cites W2066481445 @default.
• W2610240441 cites W2069234963 @default.
• W2610240441 cites W2069949648 @default.
• W2610240441 cites W2070992235 @default.
• W2610240441 cites W2077264866 @default.
• W2610240441 cites W2086326092 @default.
• W2610240441 cites W2090212447 @default.
• W2610240441 cites W2091899086 @default.
• W2610240441 cites W2092148110 @default.
• W2610240441 cites W2093590375 @default.
• W2610240441 cites W2103325328 @default.
• W2610240441 cites W2104048912 @default.
• W2610240441 cites W2108708639 @default.
• W2610240441 cites W2110872379 @default.
• W2610240441 cites W2113746460 @default.
• W2610240441 cites W2117281143 @default.
• W2610240441 cites W2122199548 @default.
• W2610240441 cites W2124357718 @default.
• W2610240441 cites W2127068865 @default.
• W2610240441 cites W2130891310 @default.
• W2610240441 cites W2132192834 @default.
• W2610240441 cites W2135618296 @default.
• W2610240441 cites W2143981217 @default.
• W2610240441 cites W2145738357 @default.
• W2610240441 cites W2146903473 @default.
• W2610240441 cites W2147993766 @default.
• W2610240441 cites W2148284063 @default.
• W2610240441 cites W2151228364 @default.
• W2610240441 cites W2154181301 @default.
• W2610240441 cites W2155402015 @default.
• W2610240441 cites W2155858741 @default.
• W2610240441 cites W2157168923 @default.
• W2610240441 cites W2167098582 @default.
• W2610240441 cites W2167966848 @default.

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