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231225s2018 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.25101
|2 doi
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|a pubmed25n0926.xml
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|a DE-627
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|c DE-627
|e rakwb
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| 041 |
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|a eng
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| 100 |
1 |
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|a Sumi, Tomonari
|e verfasserin
|4 aut
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| 245 |
1 |
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|a Application of reference-modified density functional theory
|b Temperature and pressure dependences of solvation free energy
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| 264 |
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|c 2018
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| 336 |
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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
|b cr
|2 rdacarrier
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| 500 |
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|a Date Completed 09.09.2019
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|a Date Revised 09.09.2019
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2017 Wiley Periodicals, Inc.
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|a Recently, we proposed a reference-modified density functional theory (RMDFT) to calculate solvation free energy (SFE), in which a hard-sphere fluid was introduced as the reference system instead of an ideal molecular gas. Through the RMDFT, using an optimal diameter for the hard-sphere reference system, the values of the SFE calculated at room temperature and normal pressure were in good agreement with those for more than 500 small organic molecules in water as determined by experiments. In this study, we present an application of the RMDFT for calculating the temperature and pressure dependences of the SFE for solute molecules in water. We demonstrate that the RMDFT has high predictive ability for the temperature and pressure dependences of the SFE for small solute molecules in water when the optimal reference hard-sphere diameter determined for each thermodynamic condition is used. We also apply the RMDFT to investigate the temperature and pressure dependences of the thermodynamic stability of an artificial small protein, chignolin, and discuss the mechanism of high-temperature and high-pressure unfolding of the protein. © 2017 Wiley Periodicals, Inc
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|a Journal Article
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| 650 |
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4 |
|a Research Support, Non-U.S. Gov't
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| 650 |
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4 |
|a 3D-RISM theory
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| 650 |
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4 |
|a chignolin
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| 650 |
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4 |
|a classical density functional theory
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| 650 |
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4 |
|a high-pressure unfolding
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| 650 |
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4 |
|a hydrophobic solute
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| 650 |
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4 |
|a protein
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| 650 |
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4 |
|a temperature and pressure dependences of solvation free energy
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| 650 |
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4 |
|a thermal denaturation
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| 700 |
1 |
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|a Maruyama, Yutaka
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Mitsutake, Ayori
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Mochizuki, Kenji
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Koga, Kenichiro
|e verfasserin
|4 aut
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| 773 |
0 |
8 |
|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 39(2018), 4 vom: 05. Feb., Seite 202-217
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
1 |
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|g volume:39
|g year:2018
|g number:4
|g day:05
|g month:02
|g pages:202-217
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| 856 |
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|u http://dx.doi.org/10.1002/jcc.25101
|3 Volltext
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