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231223s2009 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.21007
|2 doi
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|a pubmed24n0599.xml
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|a DE-627
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|a eng
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|a Barone, Vincenzo
|e verfasserin
|4 aut
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| 245 |
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|a Hydrodynamic modeling of diffusion tensor properties of flexible molecules
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|c 2009
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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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|a Date Completed 19.12.2008
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|a Date Revised 27.11.2008
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|a published: Print
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|a Citation Status PubMed-not-MEDLINE
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|a Copyright 2008 Wiley Periodicals, Inc.
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|a We present a computationally efficient implementation of hydrodynamic modeling for the evaluation of diffusion tensors of molecules with internal degrees of freedom, adapted to take into account information from linear scaling computations of solvent accessible surfaces implemented in the framework of last generation continuum solvent models. Torsional angles are taken also explicitly into account, while retaining correct hydrodynamic interactions. A comparison with literature data is presented to prove the effectiveness of the approach for a wide range of molecular dimensions and solvent environments
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|a Journal Article
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|a Zerbetto, Mirco
|e verfasserin
|4 aut
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| 700 |
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|a Polimeno, Antonino
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 30(2009), 1 vom: 15. Jan., Seite 2-13
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
1 |
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|g volume:30
|g year:2009
|g number:1
|g day:15
|g month:01
|g pages:2-13
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|u http://dx.doi.org/10.1002/jcc.21007
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