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231224s2011 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.21844
|2 doi
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|a pubmed25n0697.xml
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|a eng
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1 |
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|a Klenin, Konstantin V
|e verfasserin
|4 aut
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|a Derivatives of molecular surface area and volume
|b simple and exact analytical formulas
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|c 2011
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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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|a Date Completed 25.11.2011
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|a Date Revised 23.06.2011
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|a published: Print-Electronic
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|a Citation Status MEDLINE
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|a Copyright © 2011 Wiley Periodicals, Inc.
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|a The computational effort of biomolecular simulations can be significantly reduced by means of implicit solvent models in which the energy generally contains a correction depending on the surface area and/or the volume of the molecule. In this article, we present simple derivation of exact, easy-to-use analytical formulas for these quantities and their derivatives with respect to atomic coordinates. In addition, we provide an efficient, linear-scaling algorithm for the construction of the power diagram required for practical implementation of these formulas. Our approach is implemented in a C++ header-only template library
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|a Journal Article
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|a Research Support, Non-U.S. Gov't
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|a Solvents
|2 NLM
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| 700 |
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|a Tristram, Frank
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Strunk, Timo
|e verfasserin
|4 aut
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| 700 |
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|a Wenzel, Wolfgang
|e verfasserin
|4 aut
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 32(2011), 12 vom: 15. Sept., Seite 2647-53
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
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|g volume:32
|g year:2011
|g number:12
|g day:15
|g month:09
|g pages:2647-53
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|u http://dx.doi.org/10.1002/jcc.21844
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