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231222s2003 xx ||||| 00| ||eng c |
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|a pubmed24n0423.xml
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|a (DE-627)NLM126777381
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|a (NLM)12926005
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|a DE-627
|b ger
|c DE-627
|e rakwb
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|a eng
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| 100 |
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|a Morreale, Antonio
|e verfasserin
|4 aut
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|a Continuum and discrete calculation of fractional contributions to solvation free energy
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|c 2003
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|a Text
|b txt
|2 rdacontent
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|a ohne Hilfsmittel zu benutzen
|b n
|2 rdamedia
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|a Band
|b nc
|2 rdacarrier
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|a Date Completed 24.02.2004
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|a Date Revised 15.11.2006
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|a published: Print
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|a Citation Status MEDLINE
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|a Copyright 2003 Wiley Periodicals, Inc.
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|a Approaches to compute fractional contributions to the solvation free energy are developed in the context of continuum self consistent reaction field calculations (both classical and quantum mechanical), as well as in the framework of discrete molecular dynamics simulations. It is found that for a series of typical pharmacological drugs there is a good agreement between the different fractional descriptions. Algorithms reported here can be easily applied as molecular descriptors in the context of quantitative structure-activity relationships
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|a Journal Article
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|a Research Support, Non-U.S. Gov't
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|a Pharmaceutical Preparations
|2 NLM
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|a Gelpí, Josep Lluis
|e verfasserin
|4 aut
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| 700 |
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|a Luque, F Javier
|e verfasserin
|4 aut
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| 700 |
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|a Orozco, Modesto
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 24(2003), 13 vom: 25. Okt., Seite 1610-23
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
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|g volume:24
|g year:2003
|g number:13
|g day:25
|g month:10
|g pages:1610-23
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|a GBV_ILN_350
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|a AR
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|d 24
|j 2003
|e 13
|b 25
|c 10
|h 1610-23
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