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- W2334552332 endingPage "9472" @default.
- W2334552332 startingPage "9461" @default.
- W2334552332 abstract "Accurate assessment of configurational entropy remains a large challenge in biology. While many methods exist to calculate configurational entropy, there is a balance between accuracy and computational demands. Here we calculate ligand and protein conformational entropies using the Boltzmann–quasiharmonic (BQH) method, which treats the first-order entropy term by the Boltzmann expression for entropy while determining correlations using the quasiharmonic model. This method is tested by comparison with the exact Clausius expression for entropy on a range of test molecules ranging from small ligands to a protein. Using the BQH method, we then analyze the rotational and translational (R/T) entropy change upon ligand binding for five protein complexes to explore the origins of extremely tight affinity. The results suggest that in these systems such affinity is achieved by a combination of simultaneously maintaining good protein–ligand contacts while allowing significant residual R/T motion of the ligand through suitable protein motions." @default.
- W2334552332 created "2016-06-24" @default.
- W2334552332 creator A5059008811 @default.
- W2334552332 creator A5067516774 @default.
- W2334552332 date "2011-07-08" @default.
- W2334552332 modified "2023-10-10" @default.
- W2334552332 title "Calculation of Configurational Entropy with a Boltzmann–Quasiharmonic Model: The Origin of High-Affinity Protein–Ligand Binding" @default.
- W2334552332 cites W1502592231 @default.
- W2334552332 cites W1505394602 @default.
- W2334552332 cites W1536742834 @default.
- W2334552332 cites W1540642469 @default.
- W2334552332 cites W1565826566 @default.
- W2334552332 cites W1965561522 @default.
- W2334552332 cites W1967809254 @default.
- W2334552332 cites W1968484323 @default.
- W2334552332 cites W1969133212 @default.
- W2334552332 cites W1969753243 @default.
- W2334552332 cites W1977902160 @default.
- W2334552332 cites W1979826536 @default.
- W2334552332 cites W1980220562 @default.
- W2334552332 cites W1982366717 @default.
- W2334552332 cites W1983442444 @default.
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- W2334552332 cites W1984738107 @default.
- W2334552332 cites W1989139698 @default.
- W2334552332 cites W1996952757 @default.
- W2334552332 cites W1998380792 @default.
- W2334552332 cites W1998643862 @default.
- W2334552332 cites W2001368885 @default.
- W2334552332 cites W2002447487 @default.
- W2334552332 cites W2003381825 @default.
- W2334552332 cites W2005367001 @default.
- W2334552332 cites W2009987871 @default.
- W2334552332 cites W2017829285 @default.
- W2334552332 cites W2019962781 @default.
- W2334552332 cites W2028663708 @default.
- W2334552332 cites W2029863180 @default.
- W2334552332 cites W2033193674 @default.
- W2334552332 cites W2033350048 @default.
- W2334552332 cites W2035271784 @default.
- W2334552332 cites W2035312836 @default.
- W2334552332 cites W2035672721 @default.
- W2334552332 cites W2035898950 @default.
- W2334552332 cites W2037360677 @default.
- W2334552332 cites W2037652551 @default.
- W2334552332 cites W2038827564 @default.
- W2334552332 cites W2043383780 @default.
- W2334552332 cites W2046254858 @default.
- W2334552332 cites W2048095530 @default.
- W2334552332 cites W2052518379 @default.
- W2334552332 cites W2063156348 @default.
- W2334552332 cites W2065306175 @default.
- W2334552332 cites W2068860009 @default.
- W2334552332 cites W2070674613 @default.
- W2334552332 cites W2072222540 @default.
- W2334552332 cites W2073714240 @default.
- W2334552332 cites W2078363230 @default.
- W2334552332 cites W2079402514 @default.
- W2334552332 cites W2083624153 @default.
- W2334552332 cites W2086429541 @default.
- W2334552332 cites W2087021686 @default.
- W2334552332 cites W2091669469 @default.
- W2334552332 cites W2094825303 @default.
- W2334552332 cites W2096914244 @default.
- W2334552332 cites W2097985410 @default.
- W2334552332 cites W2099355811 @default.
- W2334552332 cites W2102697248 @default.
- W2334552332 cites W2103636724 @default.
- W2334552332 cites W2105957252 @default.
- W2334552332 cites W2106806466 @default.
- W2334552332 cites W2116903488 @default.
- W2334552332 cites W2119908775 @default.
- W2334552332 cites W2123986806 @default.
- W2334552332 cites W2127073449 @default.
- W2334552332 cites W2129693878 @default.
- W2334552332 cites W2136087655 @default.
- W2334552332 cites W2138075819 @default.
- W2334552332 cites W2141230915 @default.
- W2334552332 cites W2152432371 @default.
- W2334552332 cites W2154863979 @default.
- W2334552332 cites W2158875201 @default.
- W2334552332 cites W2162166182 @default.
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- W2334552332 cites W2170006871 @default.
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- W2334552332 cites W265943136 @default.
- W2334552332 cites W4246001640 @default.
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- W2334552332 doi "https://doi.org/10.1021/jp111176x" @default.
- W2334552332 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/21678965" @default.
- W2334552332 hasPublicationYear "2011" @default.
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