About: Interaction of Metal Ions with Biomolecular Ligands: How Accurate Are Calculated Free Energies Associated with Metal Ion Complexation?     Goto   Sponge   NotDistinct   Permalink

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Description
  • The performance of the /ab initio/ and DFT electronic structure methods available and recent solvation models in calculations of the energetics associated with metal ion complexation was critically evaluated. An attempt has been made to theoretically calculate the stability constants of the bioinorganic systems.
  • The performance of the /ab initio/ and DFT electronic structure methods available and recent solvation models in calculations of the energetics associated with metal ion complexation was critically evaluated. An attempt has been made to theoretically calculate the stability constants of the bioinorganic systems. (en)
Title
  • Interaction of Metal Ions with Biomolecular Ligands: How Accurate Are Calculated Free Energies Associated with Metal Ion Complexation?
  • Interaction of Metal Ions with Biomolecular Ligands: How Accurate Are Calculated Free Energies Associated with Metal Ion Complexation? (en)
skos:prefLabel
  • Interaction of Metal Ions with Biomolecular Ligands: How Accurate Are Calculated Free Energies Associated with Metal Ion Complexation?
  • Interaction of Metal Ions with Biomolecular Ligands: How Accurate Are Calculated Free Energies Associated with Metal Ion Complexation? (en)
skos:notation
  • RIV/61388963:_____/11:00367523!RIV12-AV0-61388963
http://linked.open...avai/riv/aktivita
http://linked.open...avai/riv/aktivity
  • P(LC512), Z(AV0Z40550506)
http://linked.open...iv/cisloPeriodika
  • 41
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
  • 205239
http://linked.open...ai/riv/idVysledku
  • RIV/61388963:_____/11:00367523
http://linked.open...riv/jazykVysledku
http://linked.open.../riv/klicovaSlova
  • metal-ion selectivity; theoretical calculations; stability constants (en)
http://linked.open.../riv/klicoveSlovo
http://linked.open...odStatuVydavatele
  • US - Spojené státy americké
http://linked.open...ontrolniKodProRIV
  • [6A6064C6F608]
http://linked.open...i/riv/nazevZdroje
  • Journal of Physical Chemistry A
http://linked.open...in/vavai/riv/obor
http://linked.open...ichTvurcuVysledku
http://linked.open...cetTvurcuVysledku
http://linked.open...vavai/riv/projekt
http://linked.open...UplatneniVysledku
http://linked.open...v/svazekPeriodika
  • 115
http://linked.open...iv/tvurceVysledku
  • Beššeová, Ivana
  • Rulíšek, Lubomír
  • Gutten, Ondrej
http://linked.open...ain/vavai/riv/wos
  • 000295700600031
http://linked.open...n/vavai/riv/zamer
issn
  • 1089-5639
number of pages
http://bibframe.org/vocab/doi
  • 10.1021/jp205442p
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