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231224s2013 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.23348
|2 doi
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|a pubmed24n0761.xml
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|a DE-627
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|e rakwb
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|a eng
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| 100 |
1 |
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|a Harano, Yuichi
|e verfasserin
|4 aut
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| 245 |
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|a A morphometric approach for the accurate solvation thermodynamics of proteins and ligands
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|c 2013
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
|b c
|2 rdamedia
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|a ƒa Online-Ressource
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|2 rdacarrier
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|a Date Completed 04.02.2014
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|a Date Revised 24.07.2013
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|a published: Print-Electronic
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|a Citation Status MEDLINE
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|a © 2013 Wiley Periodicals, Inc.
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|a We have developed a versatile method for calculating solvation thermodynamic quantities for molecules, starting from their atomic coordinates. The contribution of each atom to the thermodynamic quantities is estimated as a linear combination of four fundamental geometric measures of the atomic species, which are defined by Hadwiger's theorem, and the coefficients reflecting their solvation properties. This treatment enables us to calculate the solvation free energy with high accuracy despite of the limited computational load. The method can readily be applied to macromolecules in an all-atom molecular model, allowing the stability of these molecules' structures in solution to be evaluated
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|a Journal Article
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|a Research Support, Non-U.S. Gov't
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|a Hadwiger's theorem
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|a hydration
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| 650 |
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|a ligand binding
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| 650 |
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|a protein stability
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| 650 |
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|a solvation thermodynamics
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| 650 |
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|a Octanols
|2 NLM
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| 650 |
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|a Proteins
|2 NLM
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| 650 |
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|a Solvents
|2 NLM
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| 650 |
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|a Water
|2 NLM
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| 650 |
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|a 059QF0KO0R
|2 NLM
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| 700 |
1 |
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|a Roth, Roland
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Chiba, Shuntaro
|e verfasserin
|4 aut
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| 773 |
0 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 34(2013), 23 vom: 05. Sept., Seite 1969-74
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
1 |
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|g volume:34
|g year:2013
|g number:23
|g day:05
|g month:09
|g pages:1969-74
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|u http://dx.doi.org/10.1002/jcc.23348
|3 Volltext
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