About: Complexity and Convergence of Electrostatic and van der Waals Energies within PME and Cutoff Methods     Goto   Sponge   NotDistinct   Permalink

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  • In the publication, we studied computational complexity and convergency of PME and cutoff methods. These methods are used for calculation of energy of electrostatic and van der Waals interactions. From results of our analyses, we found following: A choice of a suitable method depends on typeof the molecule. The method PME is effective for nucleic acids, cuttof method for proteins and both methods for oligosacharides.
  • In the publication, we studied computational complexity and convergency of PME and cutoff methods. These methods are used for calculation of energy of electrostatic and van der Waals interactions. From results of our analyses, we found following: A choice of a suitable method depends on typeof the molecule. The method PME is effective for nucleic acids, cuttof method for proteins and both methods for oligosacharides. (en)
  • V článku byla studována výpočetní složitost a konvergence PME a cutoff metod, sloužících pro výpočet energie elektrostatických a van der Waalsovských interakcí. Z výsledků analýz jsme učinili následující závěry: Volba vhodné metody záleží na typu molekuly. Pro nukleové kyseliny byla vhodnější metoda PME, pro proteiny cutoff metody, v případě oligosacharidů je možno použít obě metody. (cs)
Title
  • Složitost a konvergence výpočtu energie elektrostatických a van der Waalsovských interakcí prostřednictvím PME a cutoff metod (cs)
  • Complexity and Convergence of Electrostatic and van der Waals Energies within PME and Cutoff Methods
  • Complexity and Convergence of Electrostatic and van der Waals Energies within PME and Cutoff Methods (en)
skos:prefLabel
  • Složitost a konvergence výpočtu energie elektrostatických a van der Waalsovských interakcí prostřednictvím PME a cutoff metod (cs)
  • Complexity and Convergence of Electrostatic and van der Waals Energies within PME and Cutoff Methods
  • Complexity and Convergence of Electrostatic and van der Waals Energies within PME and Cutoff Methods (en)
skos:notation
  • RIV/00216224:14330/04:00011109!RIV08-MSM-14330___
http://linked.open.../vavai/riv/strany
  • 154-173
http://linked.open...avai/riv/aktivita
http://linked.open...avai/riv/aktivity
  • Z(MSM 143100005)
http://linked.open...iv/cisloPeriodika
  • 5
http://linked.open...vai/riv/dodaniDat
http://linked.open...aciTvurceVysledku
http://linked.open.../riv/druhVysledku
http://linked.open...iv/duvernostUdaju
http://linked.open...titaPredkladatele
http://linked.open...dnocenehoVysledku
  • 558413
http://linked.open...ai/riv/idVysledku
  • RIV/00216224:14330/04:00011109
http://linked.open...riv/jazykVysledku
http://linked.open.../riv/klicovaSlova
  • Van der Waals energy; electrostatic energy; convergence of energy; PME (en)
http://linked.open.../riv/klicoveSlovo
http://linked.open...odStatuVydavatele
  • CZ - Česká republika
http://linked.open...ontrolniKodProRIV
  • [89E131930041]
http://linked.open...i/riv/nazevZdroje
  • International Journal of Molecular Sciences
http://linked.open...in/vavai/riv/obor
http://linked.open...ichTvurcuVysledku
http://linked.open...cetTvurcuVysledku
http://linked.open...UplatneniVysledku
http://linked.open...v/svazekPeriodika
  • 2004
http://linked.open...iv/tvurceVysledku
  • Koča, Jaroslav
  • Svobodová Vařeková, Radka
  • Zhan, Chang-Guo
http://linked.open...n/vavai/riv/zamer
issn
  • 1422-0067
number of pages
http://localhost/t...ganizacniJednotka
  • 14330
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