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231223s2009 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.21089
|2 doi
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|a pubmed25n0606.xml
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|a (DE-627)NLM181665662
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|a (NLM)18711719
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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 |
1 |
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|a Yang, Pei-Kun
|e verfasserin
|4 aut
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| 245 |
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|a Strategies to model the near-solute solvent molecular density/polarization
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|c 2009
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
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|2 rdamedia
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|a ƒa Online-Ressource
|b cr
|2 rdacarrier
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|a Date Completed 24.04.2009
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|a Date Revised 21.11.2013
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|a published: Print
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|a Citation Status MEDLINE
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|a 2008 Wiley Periodicals, Inc.
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|a The solvent molecular distribution significantly affects the behavior of the solute molecules and is thus important in studying many biological phenomena. It can be described by the solvent molecular density distribution, g, and the solvent electric dipole distribution, p. The g and p can be computed directly by counting the number of solvent molecules/dipoles in a microscopic volume centered at r during a simulation or indirectly from the mean force F and electrostatic field E acting on the solvent molecule at r, respectively. However, it is not clear how the g and p derived from simulations depend on the solvent molecular center or the solute charge and if the g(F) and p(E) computed from the mean force and electric field acting on the solvent molecule, respectively, could reproduce the corresponding g and p obtained by direct counting. Hence, we have computed g, p, g(F), and p(E) using different water centers from simulations of a solute atom of varying charge solvated in TIP3P water. The results show that g(F) and p(E) can reproduce the g and p obtained using a given count center. This implies that rather than solving the coordinates of each water molecule by MD simulations, the distribution of water molecules could be indirectly obtained from analytical formulas for the mean force F and electrostatic field E acting on the solvent molecule at r. Furthermore, the dependence of the g and p distributions on the solute charge revealed provides an estimate of the change in g and p surrounding a biomolecule upon a change in its conformation
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|a Journal Article
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|a Research Support, Non-U.S. Gov't
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|a Solutions
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|a Water
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|a 059QF0KO0R
|2 NLM
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| 700 |
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|a Lim, Carmay
|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), 5 vom: 15. Apr., Seite 700-9
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
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|g volume:30
|g year:2009
|g number:5
|g day:15
|g month:04
|g pages:700-9
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|u http://dx.doi.org/10.1002/jcc.21089
|3 Volltext
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|d 30
|j 2009
|e 5
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|h 700-9
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