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- W2570669525 abstract "Substituent and solvent effects on the excited state dynamics of the Photoactive Yellow Protein chromophore are studied using the average solvent electrostatic potential from molecular dynamics (ASEP/MD) method. Four molecular models were considered: the ester and thioester derivatives of the p-coumaric acid anion and their methylated derivatives. We found that the solvent produces dramatic modifications on the free energy profile of the S1 state: 1) Two twisted structures that are minima in the gas phase could not be located in aqueous solution. 2) Conical intersections (CIs) associated with the rotation of the single bond adjacent to the phenyl group are found for the four derivatives in water solution but only for thio derivatives in the gas phase. 3) The relative stability of minima and CIs is reverted with respect to the gas phase values, affecting the prevalent de-excitation paths. As a consequence of these changes, three competitive de-excitation channels are open in aqueous solution: the fluorescence emission from a planar minimum on S1, the trans–cis photoisomerization through a CI that involves the rotation of the vinyl double bond, and the nonradiative, nonreactive, de-excitation through the CI associated with the rotation of the single bond adjacent to the phenyl group. In the gas phase, the minima are the structures with the lower energy, while in solution these are the conical intersections. In solution, the de-excitation prevalent path seems to be the photoisomerization for oxo compounds, while thio compounds return to the initial trans ground state without emission." @default.
- W2570669525 created "2017-01-13" @default.
- W2570669525 creator A5000249551 @default.
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- W2570669525 creator A5024055529 @default.
- W2570669525 creator A5070761431 @default.
- W2570669525 creator A5091256174 @default.
- W2570669525 date "2017-01-26" @default.
- W2570669525 modified "2023-09-23" @default.
- W2570669525 title "QM/MM Study of Substituent and Solvent Effects on the Excited State Dynamics of the Photoactive Yellow Protein Chromophore" @default.
- W2570669525 cites W1625910593 @default.
- W2570669525 cites W1966024216 @default.
- W2570669525 cites W1967620541 @default.
- W2570669525 cites W1970188147 @default.
- W2570669525 cites W1973574479 @default.
- W2570669525 cites W1973642436 @default.
- W2570669525 cites W1977495503 @default.
- W2570669525 cites W1977922733 @default.
- W2570669525 cites W1980488040 @default.
- W2570669525 cites W1981021420 @default.
- W2570669525 cites W1982738875 @default.
- W2570669525 cites W1983673910 @default.
- W2570669525 cites W1985279681 @default.
- W2570669525 cites W1985557133 @default.
- W2570669525 cites W1986414750 @default.
- W2570669525 cites W1989730765 @default.
- W2570669525 cites W1990867492 @default.
- W2570669525 cites W1991794210 @default.
- W2570669525 cites W1997641598 @default.
- W2570669525 cites W1997719290 @default.
- W2570669525 cites W1998783475 @default.
- W2570669525 cites W1999383152 @default.
- W2570669525 cites W2001512062 @default.
- W2570669525 cites W2002074423 @default.
- W2570669525 cites W2002789476 @default.
- W2570669525 cites W2005182965 @default.
- W2570669525 cites W2006706793 @default.
- W2570669525 cites W2011282877 @default.
- W2570669525 cites W2012600810 @default.
- W2570669525 cites W2012778107 @default.
- W2570669525 cites W2015312203 @default.
- W2570669525 cites W2019591499 @default.
- W2570669525 cites W2027606846 @default.
- W2570669525 cites W2028770952 @default.
- W2570669525 cites W2029952037 @default.
- W2570669525 cites W2034083163 @default.
- W2570669525 cites W2038327849 @default.
- W2570669525 cites W2038977127 @default.
- W2570669525 cites W2041189078 @default.
- W2570669525 cites W2041638382 @default.
- W2570669525 cites W2045173405 @default.
- W2570669525 cites W2046924321 @default.
- W2570669525 cites W2047100044 @default.
- W2570669525 cites W2049805811 @default.
- W2570669525 cites W2051381895 @default.
- W2570669525 cites W2051965010 @default.
- W2570669525 cites W2053063651 @default.
- W2570669525 cites W2057161846 @default.
- W2570669525 cites W2059412749 @default.
- W2570669525 cites W2062395162 @default.
- W2570669525 cites W2067174909 @default.
- W2570669525 cites W2067200099 @default.
- W2570669525 cites W2068278517 @default.
- W2570669525 cites W2068611060 @default.
- W2570669525 cites W2069006374 @default.
- W2570669525 cites W2074048815 @default.
- W2570669525 cites W2077843686 @default.
- W2570669525 cites W2078902306 @default.
- W2570669525 cites W2081009703 @default.
- W2570669525 cites W2081433531 @default.
- W2570669525 cites W2081954619 @default.
- W2570669525 cites W2092243303 @default.
- W2570669525 cites W2094005052 @default.
- W2570669525 cites W2094136956 @default.
- W2570669525 cites W2098666958 @default.
- W2570669525 cites W2100113961 @default.
- W2570669525 cites W2101439900 @default.
- W2570669525 cites W2103144111 @default.
- W2570669525 cites W2104789066 @default.
- W2570669525 cites W2113113901 @default.
- W2570669525 cites W2115155685 @default.
- W2570669525 cites W2117649850 @default.
- W2570669525 cites W2123768693 @default.
- W2570669525 cites W2128305290 @default.
- W2570669525 cites W2128373903 @default.
- W2570669525 cites W2131399205 @default.
- W2570669525 cites W2145502155 @default.
- W2570669525 cites W2155402015 @default.
- W2570669525 cites W2170249326 @default.
- W2570669525 cites W2170542823 @default.
- W2570669525 cites W2171654539 @default.
- W2570669525 cites W2275053659 @default.
- W2570669525 cites W2289606747 @default.
- W2570669525 cites W2314169093 @default.
- W2570669525 cites W2320303562 @default.
- W2570669525 cites W2321024428 @default.
- W2570669525 cites W2332706609 @default.