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- W3101106129 abstract "We report applications of analytical formalisms and molecular dynamics (MD) simulations to the calculation of redox entropy of plastocyanin metalloprotein in aqueous solution. The goal of our analysis is to establish critical components of the theory required to describe polar solvation at the mesoscopic scale. The analytical techniques include a microscopic formalism based on structure factors of the solvent dipolar orientations and density and continuum dielectric theories. The microscopic theory employs the atomistic structure of the protein with force-field atomic charges and solvent structure factors obtained from separate MD simulations of the homogeneous solvent. The MD simulations provide linear response solvation free energies and reorganization energies of electron transfer in the temperature range of 280–310K. We found that continuum models universally underestimate solvation entropies, and a more favorable agreement is reported between the microscopic calculations and MD simulations. The analysis of simulations also suggests that difficulties of extending standard formalisms to protein solvation are related to the inhomogeneous structure of the solvation shell at the protein-water interface combining islands of highly structured water around ionized residues along with partial dewetting of hydrophobic patches. Quantitative theories of electrostatic protein hydration need to incorporate realistic density profile of water at the protein-water interface." @default.
- W3101106129 created "2020-11-23" @default.
- W3101106129 creator A5003059556 @default.
- W3101106129 creator A5040785755 @default.
- W3101106129 date "2008-04-18" @default.
- W3101106129 modified "2023-10-12" @default.
- W3101106129 title "Redox entropy of plastocyanin: Developing a microscopic view of mesoscopic polar solvation" @default.
- W3101106129 cites W1497960460 @default.
- W3101106129 cites W1532739870 @default.
- W3101106129 cites W1536449212 @default.
- W3101106129 cites W1545356357 @default.
- W3101106129 cites W1552904818 @default.
- W3101106129 cites W1591053498 @default.
- W3101106129 cites W1607288913 @default.
- W3101106129 cites W1909777076 @default.
- W3101106129 cites W1966871535 @default.
- W3101106129 cites W1967728492 @default.
- W3101106129 cites W1969814430 @default.
- W3101106129 cites W1971221300 @default.
- W3101106129 cites W1971351299 @default.
- W3101106129 cites W1972254147 @default.
- W3101106129 cites W1972489737 @default.
- W3101106129 cites W1975212381 @default.
- W3101106129 cites W1976499671 @default.
- W3101106129 cites W1977258623 @default.
- W3101106129 cites W1979350886 @default.
- W3101106129 cites W1980868206 @default.
- W3101106129 cites W1980962702 @default.
- W3101106129 cites W1982469229 @default.
- W3101106129 cites W1985567612 @default.
- W3101106129 cites W1985760105 @default.
- W3101106129 cites W1986655713 @default.
- W3101106129 cites W1995125384 @default.
- W3101106129 cites W1997522872 @default.
- W3101106129 cites W1998898439 @default.
- W3101106129 cites W2000071126 @default.
- W3101106129 cites W2000337643 @default.
- W3101106129 cites W2001869895 @default.
- W3101106129 cites W2006404991 @default.
- W3101106129 cites W2008631597 @default.
- W3101106129 cites W2009570988 @default.
- W3101106129 cites W2011202205 @default.
- W3101106129 cites W2012116438 @default.
- W3101106129 cites W2015087450 @default.
- W3101106129 cites W2015200312 @default.
- W3101106129 cites W2015517515 @default.
- W3101106129 cites W2017841092 @default.
- W3101106129 cites W2018909005 @default.
- W3101106129 cites W2020546548 @default.
- W3101106129 cites W2023739585 @default.
- W3101106129 cites W2023865649 @default.
- W3101106129 cites W2027140236 @default.
- W3101106129 cites W2027978582 @default.
- W3101106129 cites W2034598122 @default.
- W3101106129 cites W2035266068 @default.
- W3101106129 cites W2035867781 @default.
- W3101106129 cites W2038442891 @default.
- W3101106129 cites W2039981635 @default.
- W3101106129 cites W2044410920 @default.
- W3101106129 cites W2044891596 @default.
- W3101106129 cites W2046179424 @default.
- W3101106129 cites W2049187746 @default.
- W3101106129 cites W2056288284 @default.
- W3101106129 cites W2057631161 @default.
- W3101106129 cites W2057981872 @default.
- W3101106129 cites W2058004340 @default.
- W3101106129 cites W2061401901 @default.
- W3101106129 cites W2064075901 @default.
- W3101106129 cites W2064747164 @default.
- W3101106129 cites W2065101872 @default.
- W3101106129 cites W2067623205 @default.
- W3101106129 cites W2068369763 @default.
- W3101106129 cites W2068650204 @default.
- W3101106129 cites W2069002738 @default.
- W3101106129 cites W2069123478 @default.
- W3101106129 cites W2069592531 @default.
- W3101106129 cites W2076062758 @default.
- W3101106129 cites W2076195008 @default.
- W3101106129 cites W2076438562 @default.
- W3101106129 cites W2076526872 @default.
- W3101106129 cites W2078889580 @default.
- W3101106129 cites W2080333909 @default.
- W3101106129 cites W2081172203 @default.
- W3101106129 cites W2085806783 @default.
- W3101106129 cites W2086154818 @default.
- W3101106129 cites W2088317298 @default.
- W3101106129 cites W2088440437 @default.
- W3101106129 cites W2089159346 @default.
- W3101106129 cites W2089707780 @default.
- W3101106129 cites W2090950271 @default.
- W3101106129 cites W2091305440 @default.
- W3101106129 cites W2091975638 @default.
- W3101106129 cites W2093701962 @default.
- W3101106129 cites W2094707581 @default.
- W3101106129 cites W2095350822 @default.
- W3101106129 cites W2110562802 @default.
- W3101106129 cites W2113735721 @default.
- W3101106129 cites W2117611274 @default.
- W3101106129 cites W2118233996 @default.
- W3101106129 cites W2123050404 @default.