Matches in SemOpenAlex for { <https://semopenalex.org/work/W1970720074> ?p ?o ?g. }
- W1970720074 endingPage "942" @default.
- W1970720074 startingPage "917" @default.
- W1970720074 abstract "Monte Carlo computer simulations were performed on dilute aqueous solutions of the dimethylphosphate anion and the sodium dimethylphosphate ion pair, with the two phosphodiester torsional angles in the gauche–gauche, gauche–trans, and trans–trans conformations. The structural and energetic aspects of the aqueous hydration of each molecule were analyzed in terms of quasi component distribution functions based on the proximity criterion and partitioned into ionic, hydrophilic, and hydrophobic contributions to facilitate an understanding of the hydration pattern and conformational trends in these multifunctional solutes. Special attention was also paid to methodological issues affecting hydration, such as statistical uncertainty in the determined hydration indices, choice of partial atomic charges for the solute atoms, and solute–water interaction potentials adopted in the simulations. The results showed that gauche–trans and gauche–gauche forms are equally favorable for the dimethylphosphate anion with the trans extended form destabilized by hydration. The sodium dimethylphosphate ion pair hydration energetically favors the trans–trans conformation." @default.
- W1970720074 created "2016-06-24" @default.
- W1970720074 creator A5009434832 @default.
- W1970720074 creator A5043437093 @default.
- W1970720074 creator A5062449462 @default.
- W1970720074 date "1987-10-01" @default.
- W1970720074 modified "2023-09-23" @default.
- W1970720074 title "Monte Carlo study of the aqueous hydration of dimethylphosphate conformations" @default.
- W1970720074 cites W1508118716 @default.
- W1970720074 cites W1514701340 @default.
- W1970720074 cites W1545822653 @default.
- W1970720074 cites W1764359035 @default.
- W1970720074 cites W1966186786 @default.
- W1970720074 cites W1967486011 @default.
- W1970720074 cites W1968454472 @default.
- W1970720074 cites W1970304776 @default.
- W1970720074 cites W1972873826 @default.
- W1970720074 cites W1976142817 @default.
- W1970720074 cites W1978638614 @default.
- W1970720074 cites W1979046104 @default.
- W1970720074 cites W1979764841 @default.
- W1970720074 cites W1985109270 @default.
- W1970720074 cites W1992382021 @default.
- W1970720074 cites W1992877981 @default.
- W1970720074 cites W1994619028 @default.
- W1970720074 cites W2001308689 @default.
- W1970720074 cites W2003351643 @default.
- W1970720074 cites W2006344911 @default.
- W1970720074 cites W2010416037 @default.
- W1970720074 cites W2013818264 @default.
- W1970720074 cites W2014359584 @default.
- W1970720074 cites W2015887643 @default.
- W1970720074 cites W2017685730 @default.
- W1970720074 cites W2018777686 @default.
- W1970720074 cites W2020700051 @default.
- W1970720074 cites W2028595489 @default.
- W1970720074 cites W2031866927 @default.
- W1970720074 cites W2033767661 @default.
- W1970720074 cites W2034852290 @default.
- W1970720074 cites W2036033165 @default.
- W1970720074 cites W2045124106 @default.
- W1970720074 cites W2047436777 @default.
- W1970720074 cites W2050311252 @default.
- W1970720074 cites W2050732957 @default.
- W1970720074 cites W2053903397 @default.
- W1970720074 cites W2054112318 @default.
- W1970720074 cites W2056760934 @default.
- W1970720074 cites W2059629582 @default.
- W1970720074 cites W2063045275 @default.
- W1970720074 cites W2066233848 @default.
- W1970720074 cites W2067594789 @default.
- W1970720074 cites W2068800353 @default.
- W1970720074 cites W2071156957 @default.
- W1970720074 cites W2072330699 @default.
- W1970720074 cites W2072479057 @default.
- W1970720074 cites W2076617305 @default.
- W1970720074 cites W2076621078 @default.
- W1970720074 cites W2078423378 @default.
- W1970720074 cites W2079591923 @default.
- W1970720074 cites W2079869764 @default.
- W1970720074 cites W2081334833 @default.
- W1970720074 cites W2081649942 @default.
- W1970720074 cites W2082887085 @default.
- W1970720074 cites W2083262778 @default.
- W1970720074 cites W2083510345 @default.
- W1970720074 cites W2083515682 @default.
- W1970720074 cites W2089197178 @default.
- W1970720074 cites W2091132926 @default.
- W1970720074 cites W2167764394 @default.
- W1970720074 cites W2225623375 @default.
- W1970720074 cites W2414631129 @default.
- W1970720074 cites W280694366 @default.
- W1970720074 cites W2950338020 @default.
- W1970720074 cites W2950657600 @default.
- W1970720074 cites W2951295899 @default.
- W1970720074 cites W2951683170 @default.
- W1970720074 cites W3004923793 @default.
- W1970720074 cites W3005374969 @default.
- W1970720074 cites W1967407659 @default.
- W1970720074 doi "https://doi.org/10.1002/jcc.540080702" @default.
- W1970720074 hasPublicationYear "1987" @default.
- W1970720074 type Work @default.
- W1970720074 sameAs 1970720074 @default.
- W1970720074 citedByCount "34" @default.
- W1970720074 crossrefType "journal-article" @default.
- W1970720074 hasAuthorship W1970720074A5009434832 @default.
- W1970720074 hasAuthorship W1970720074A5043437093 @default.
- W1970720074 hasAuthorship W1970720074A5062449462 @default.
- W1970720074 hasConcept C105795698 @default.
- W1970720074 hasConcept C145148216 @default.
- W1970720074 hasConcept C147597530 @default.
- W1970720074 hasConcept C147789679 @default.
- W1970720074 hasConcept C148093993 @default.
- W1970720074 hasConcept C149823470 @default.
- W1970720074 hasConcept C178790620 @default.
- W1970720074 hasConcept C184651966 @default.
- W1970720074 hasConcept C185592680 @default.
- W1970720074 hasConcept C19499675 @default.