Matches in SemOpenAlex for { <https://semopenalex.org/work/W2002104120> ?p ?o ?g. }
- W2002104120 endingPage "3257" @default.
- W2002104120 startingPage "3244" @default.
- W2002104120 abstract "We present results from an extensive molecular dynamics simulation study of water hydrating the protein Ribonuclease A, at a series of temperatures in cluster, crystal, and powder environments. The dynamics of protein hydration water appear to be very similar in crystal and powder environments at moderate to high hydration levels. Thus, we contend that experiments performed on powder samples are appropriate for discussing hydration water dynamics in native protein environments. Our analysis reveals that simulations performed on cluster models consisting of proteins surrounded by a finite water shell with free boundaries are not appropriate for the study of the solvent dynamics. Detailed comparison to available x-ray diffraction and inelastic neutron-scattering data shows that current generation force fields are capable of accurately reproducing the structural and dynamical observables. On the time scale of tens of picoseconds, at room temperature and high hydration, significant water translational diffusion and rotational motion occur. At low hydration, the water molecules are translationally confined but display appreciable rotational motion. Below the protein dynamical transition temperature, both translational and rotational motions of the water molecules are essentially arrested. Taken together, these results suggest that water translational motion is necessary for the structural relaxation that permits anharmonic and diffusive motions in proteins. Furthermore, it appears that the exchange of protein-water hydrogen bonds by water rotational/librational motion is not sufficient to permit protein structural relaxation. Rather, the complete exchange of protein-bound water molecules by translational displacement seems to be required." @default.
- W2002104120 created "2016-06-24" @default.
- W2002104120 creator A5012712063 @default.
- W2002104120 creator A5054892499 @default.
- W2002104120 date "2000-12-01" @default.
- W2002104120 modified "2023-10-18" @default.
- W2002104120 title "The Dynamics of Protein Hydration Water: A Quantitative Comparison of Molecular Dynamics Simulations and Neutron-scattering Experiments" @default.
- W2002104120 cites W1481344232 @default.
- W2002104120 cites W1518327983 @default.
- W2002104120 cites W177408800 @default.
- W2002104120 cites W1964747891 @default.
- W2002104120 cites W1969171132 @default.
- W2002104120 cites W1971676700 @default.
- W2002104120 cites W1972758026 @default.
- W2002104120 cites W1973047728 @default.
- W2002104120 cites W1974580048 @default.
- W2002104120 cites W1976499671 @default.
- W2002104120 cites W1977397582 @default.
- W2002104120 cites W1977482735 @default.
- W2002104120 cites W1978472179 @default.
- W2002104120 cites W1986945779 @default.
- W2002104120 cites W1992268616 @default.
- W2002104120 cites W1992382438 @default.
- W2002104120 cites W1993622331 @default.
- W2002104120 cites W1993793304 @default.
- W2002104120 cites W1998183821 @default.
- W2002104120 cites W1998735180 @default.
- W2002104120 cites W2000182372 @default.
- W2002104120 cites W2000474904 @default.
- W2002104120 cites W2000770794 @default.
- W2002104120 cites W2006010809 @default.
- W2002104120 cites W2009465950 @default.
- W2002104120 cites W2019388715 @default.
- W2002104120 cites W2021191010 @default.
- W2002104120 cites W2024534366 @default.
- W2002104120 cites W2026367749 @default.
- W2002104120 cites W2027408247 @default.
- W2002104120 cites W2027465889 @default.
- W2002104120 cites W2035687084 @default.
- W2002104120 cites W2045967820 @default.
- W2002104120 cites W2046033652 @default.
- W2002104120 cites W2048421180 @default.
- W2002104120 cites W2049475242 @default.
- W2002104120 cites W2052495184 @default.
- W2002104120 cites W2059054811 @default.
- W2002104120 cites W2061080215 @default.
- W2002104120 cites W2062620045 @default.
- W2002104120 cites W2066594795 @default.
- W2002104120 cites W2069298274 @default.
- W2002104120 cites W2075573434 @default.
- W2002104120 cites W2079104428 @default.
- W2002104120 cites W2081429780 @default.
- W2002104120 cites W2086634221 @default.
- W2002104120 cites W2092015963 @default.
- W2002104120 cites W2094800878 @default.
- W2002104120 cites W2105216660 @default.
- W2002104120 cites W2106140689 @default.
- W2002104120 cites W2115080364 @default.
- W2002104120 cites W2123434148 @default.
- W2002104120 cites W2136795957 @default.
- W2002104120 cites W2138305674 @default.
- W2002104120 cites W2145665280 @default.
- W2002104120 cites W2146017093 @default.
- W2002104120 cites W2160085559 @default.
- W2002104120 cites W2168376838 @default.
- W2002104120 cites W2173549783 @default.
- W2002104120 cites W2180305616 @default.
- W2002104120 cites W970953018 @default.
- W2002104120 doi "https://doi.org/10.1016/s0006-3495(00)76557-x" @default.
- W2002104120 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/1301199" @default.
- W2002104120 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/11106628" @default.
- W2002104120 hasPublicationYear "2000" @default.
- W2002104120 type Work @default.
- W2002104120 sameAs 2002104120 @default.
- W2002104120 citedByCount "295" @default.
- W2002104120 countsByYear W20021041202012 @default.
- W2002104120 countsByYear W20021041202013 @default.
- W2002104120 countsByYear W20021041202014 @default.
- W2002104120 countsByYear W20021041202015 @default.
- W2002104120 countsByYear W20021041202016 @default.
- W2002104120 countsByYear W20021041202017 @default.
- W2002104120 countsByYear W20021041202018 @default.
- W2002104120 countsByYear W20021041202019 @default.
- W2002104120 countsByYear W20021041202020 @default.
- W2002104120 countsByYear W20021041202021 @default.
- W2002104120 countsByYear W20021041202022 @default.
- W2002104120 countsByYear W20021041202023 @default.
- W2002104120 crossrefType "journal-article" @default.
- W2002104120 hasAuthorship W2002104120A5012712063 @default.
- W2002104120 hasAuthorship W2002104120A5054892499 @default.
- W2002104120 hasBestOaLocation W20021041201 @default.
- W2002104120 hasConcept C104015590 @default.
- W2002104120 hasConcept C112887158 @default.
- W2002104120 hasConcept C115624301 @default.
- W2002104120 hasConcept C120665830 @default.
- W2002104120 hasConcept C121332964 @default.
- W2002104120 hasConcept C147597530 @default.
- W2002104120 hasConcept C148093993 @default.