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231222s2002 xx ||||| 00| ||eng c |
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|a (NLM)11948592
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|a DE-627
|b ger
|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 Vasilyev, Vladislav
|e verfasserin
|4 aut
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| 245 |
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|a A fast pairwise evaluation of molecular surface area
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|c 2002
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|a Text
|b txt
|2 rdacontent
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|a ohne Hilfsmittel zu benutzen
|b n
|2 rdamedia
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| 338 |
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|a Band
|b nc
|2 rdacarrier
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| 500 |
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|a Date Completed 11.09.2002
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|a Date Revised 03.11.2003
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|a published: Print
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|a Citation Status PubMed-not-MEDLINE
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| 520 |
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|a Copyright 2002 Wiley Periodicals, Inc.
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|a A fast and general analytical approach was developed for the calculation of the approximate van der Waals and solvent-accessible surface areas. The method is based on three basic ideas: the use of the Lorentz transformation formula, a rigid-geometry approximation, and a single fitting parameter that can be refitted on the fly during a simulation. The Lorentz transformation equation is used for the summation of the areas of an atom buried by its neighboring contacting atoms, and implies that a sum of the buried pairwise areas cannot be larger than the surface area of the isolated spherical atom itself. In a rigid-geometry approximation we numerically calculate and keep constant the surface of each atom buried by the atoms involved in 1-2 and 1-3 interactions. Only the contributions from the nonbonded atoms (1-4 and higher interactions) are considered in terms of the pairwise approximation. The accuracy and speed of the method is competitive with other pairwise algorithms. A major strength of the method is the ease of parametrization
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|a Journal Article
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|a Purisima, Enrico O
|e verfasserin
|4 aut
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| 773 |
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8 |
|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 23(2002), 7 vom: 15. Mai, Seite 737-45
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
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|g volume:23
|g year:2002
|g number:7
|g day:15
|g month:05
|g pages:737-45
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| 952 |
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|d 23
|j 2002
|e 7
|b 15
|c 05
|h 737-45
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