FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2057692022> ?p ?o ?g. }

• W2057692022 endingPage "931" @default.
• W2057692022 startingPage "919" @default.
• W2057692022 abstract "The structure and activity of a protein molecule are strongly influenced by the extent of hydration of its cavities. This is, in turn, related to the free energy change on transfer of a water molecule from bulk solvent into a cavity. Such free energy changes have been calculated for two cavities in a sulfate-binding protein. One of these cavities contains a crystallo graphically observed water molecule while the other does not. Thermodynamic integration and perturbation methods were used to calculate free energies of hydration for each of the cavities from molecular dynamics simulations of two separate events: the removal of a water molecule from pure water, and the introduction of a water molecule into each protein cavity. From the simulations for the pure water system, the excess chemical potential of water was computed to be −6.4 ± 0.4 kcal/mol, in accord with experiment and with other recent theoretical calculations. For the protein cavity containing an experimentally observed water molecule, the free energy change on hydrating it with one water molecule was calculated as −10.0 ± 1.3 kcal/mol, indicating the high probability that this cavity is occupied by a water molecule. By contrast, for the cavity in which no water molecules were experimentally observed, the free energy change on hydrating it with one water molecule was calculated as 0.2 ± 1.5 kcal/mol, indicating its low occupancy by water. The agreement of these results with experiment suggests that thermodynamic simulation methods may become useful for the prediction and analysis of internal hydration in proteins." @default.
• W2057692022 created "2016-06-24" @default.
• W2057692022 creator A5005498993 @default.
• W2057692022 creator A5035429952 @default.
• W2057692022 creator A5047851987 @default.
• W2057692022 creator A5091154586 @default.
• W2057692022 date "1991-07-01" @default.
• W2057692022 modified "2023-10-16" @default.
• W2057692022 title "A molecular dynamics study of thermodynamic and structural aspects of the hydration of cavities in proteins" @default.
• W2057692022 cites W108587278 @default.
• W2057692022 cites W133369315 @default.
• W2057692022 cites W157808733 @default.
• W2057692022 cites W1578301002 @default.
• W2057692022 cites W1965621253 @default.
• W2057692022 cites W1968078495 @default.
• W2057692022 cites W1968489137 @default.
• W2057692022 cites W1971251199 @default.
• W2057692022 cites W1976499671 @default.
• W2057692022 cites W1977902160 @default.
• W2057692022 cites W1978883716 @default.
• W2057692022 cites W1978942273 @default.
• W2057692022 cites W1982032572 @default.
• W2057692022 cites W1985459186 @default.
• W2057692022 cites W1990770573 @default.
• W2057692022 cites W1993057964 @default.
• W2057692022 cites W1993177451 @default.
• W2057692022 cites W2004360551 @default.
• W2057692022 cites W2006755239 @default.
• W2057692022 cites W2010445521 @default.
• W2057692022 cites W2019388715 @default.
• W2057692022 cites W2022224158 @default.
• W2057692022 cites W2023400093 @default.
• W2057692022 cites W2027942275 @default.
• W2057692022 cites W2027978582 @default.
• W2057692022 cites W2034757624 @default.
• W2057692022 cites W2035266068 @default.
• W2057692022 cites W2037928324 @default.
• W2057692022 cites W2043023293 @default.
• W2057692022 cites W2049475242 @default.
• W2057692022 cites W2051082589 @default.
• W2057692022 cites W2053248230 @default.
• W2057692022 cites W2058834481 @default.
• W2057692022 cites W2063620388 @default.
• W2057692022 cites W2066757980 @default.
• W2057692022 cites W2075432373 @default.
• W2057692022 cites W2077170670 @default.
• W2057692022 cites W2079318633 @default.
• W2057692022 cites W2080653934 @default.
• W2057692022 cites W2081431207 @default.
• W2057692022 cites W2083624153 @default.
• W2057692022 cites W2084891561 @default.
• W2057692022 cites W2087021686 @default.
• W2057692022 cites W2089780539 @default.
• W2057692022 cites W2090357580 @default.
• W2057692022 cites W2092019850 @default.
• W2057692022 cites W2092956715 @default.
• W2057692022 cites W2094917154 @default.
• W2057692022 cites W2102697248 @default.
• W2057692022 cites W2106140689 @default.
• W2057692022 cites W2151319417 @default.
• W2057692022 cites W2161117347 @default.
• W2057692022 cites W2171699739 @default.
• W2057692022 cites W2177205004 @default.
• W2057692022 cites W3004448761 @default.
• W2057692022 cites W40408054 @default.
• W2057692022 cites W4229709053 @default.
• W2057692022 cites W4234165170 @default.
• W2057692022 cites W4253858704 @default.
• W2057692022 cites W4299790875 @default.
• W2057692022 doi "https://doi.org/10.1002/bip.360310802" @default.
• W2057692022 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/1782354" @default.
• W2057692022 hasPublicationYear "1991" @default.
• W2057692022 type Work @default.
• W2057692022 sameAs 2057692022 @default.
• W2057692022 citedByCount "63" @default.
• W2057692022 countsByYear W20576920222012 @default.
• W2057692022 countsByYear W20576920222013 @default.
• W2057692022 countsByYear W20576920222014 @default.
• W2057692022 countsByYear W20576920222015 @default.
• W2057692022 countsByYear W20576920222017 @default.
• W2057692022 countsByYear W20576920222018 @default.
• W2057692022 countsByYear W20576920222019 @default.
• W2057692022 crossrefType "journal-article" @default.
• W2057692022 hasAuthorship W2057692022A5005498993 @default.
• W2057692022 hasAuthorship W2057692022A5035429952 @default.
• W2057692022 hasAuthorship W2057692022A5047851987 @default.
• W2057692022 hasAuthorship W2057692022A5091154586 @default.
• W2057692022 hasConcept C119049451 @default.
• W2057692022 hasConcept C121332964 @default.
• W2057692022 hasConcept C141780669 @default.
• W2057692022 hasConcept C146477669 @default.
• W2057692022 hasConcept C147597530 @default.
• W2057692022 hasConcept C147789679 @default.
• W2057692022 hasConcept C159467904 @default.
• W2057692022 hasConcept C178790620 @default.
• W2057692022 hasConcept C185592680 @default.
• W2057692022 hasConcept C2780471494 @default.
• W2057692022 hasConcept C32909587 @default.

• next