About: Cisplatin Interaction with Amino Acids Cysteine and Methionine from Gas Phase to Solutions with Constant pH     Goto   Sponge   NotDistinct   Permalink

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  • This work is focused on the computational studies of reactions of hydrated forms of cisplatin with sulphur-containing amino acids cysteine and methionine. First, the appropriate model for solvation of the examined complexes was searched for. The suggested procedure employs the B3LYP density functional, 6-311++G(2df,2pd) basis set with Stuttgart-Dresden pseudopotentials on heavy atoms, the D-PCM solvation model and the UAKS cavity which uses more realistic NPA partial charges instead of formal partial charges for platinum ligands. In the second part this model is applied to the evaluation of the Legendre transformed reaction Gibbs free energy of cisplatin with cysteine and methionine in solution at constant pH.
  • This work is focused on the computational studies of reactions of hydrated forms of cisplatin with sulphur-containing amino acids cysteine and methionine. First, the appropriate model for solvation of the examined complexes was searched for. The suggested procedure employs the B3LYP density functional, 6-311++G(2df,2pd) basis set with Stuttgart-Dresden pseudopotentials on heavy atoms, the D-PCM solvation model and the UAKS cavity which uses more realistic NPA partial charges instead of formal partial charges for platinum ligands. In the second part this model is applied to the evaluation of the Legendre transformed reaction Gibbs free energy of cisplatin with cysteine and methionine in solution at constant pH. (en)
Title
  • Cisplatin Interaction with Amino Acids Cysteine and Methionine from Gas Phase to Solutions with Constant pH
  • Cisplatin Interaction with Amino Acids Cysteine and Methionine from Gas Phase to Solutions with Constant pH (en)
skos:prefLabel
  • Cisplatin Interaction with Amino Acids Cysteine and Methionine from Gas Phase to Solutions with Constant pH
  • Cisplatin Interaction with Amino Acids Cysteine and Methionine from Gas Phase to Solutions with Constant pH (en)
skos:notation
  • RIV/00216208:11320/10:10081606!RIV11-MSM-11320___
http://linked.open...avai/riv/aktivita
http://linked.open...avai/riv/aktivity
  • Z(MSM0021620835)
http://linked.open...iv/cisloPeriodika
  • 1
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
  • 250841
http://linked.open...ai/riv/idVysledku
  • RIV/00216208:11320/10:10081606
http://linked.open...riv/jazykVysledku
http://linked.open.../riv/klicovaSlova
  • cisplatin, cysteine, methionine, DFT calculations, constant pH (en)
http://linked.open.../riv/klicoveSlovo
http://linked.open...odStatuVydavatele
  • DE - Spolková republika Německo
http://linked.open...ontrolniKodProRIV
  • [9BA38C39F503]
http://linked.open...i/riv/nazevZdroje
  • Interdisciplinary Sciences: Computational Life 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
  • 2
http://linked.open...iv/tvurceVysledku
  • Burda, Jaroslav
  • Zimmermann, Tomáš
http://linked.open...n/vavai/riv/zamer
issn
  • 1913-2751
number of pages
http://localhost/t...ganizacniJednotka
  • 11320
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