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Statements

Subject Item
n2:RIV%2F00216208%3A11320%2F11%3A10109642%21RIV12-GA0-11320___
rdf:type
skos:Concept n13:Vysledek
dcterms:description
The thermodynamics of cisplatin and transplatin hydration is studied within the model of constant pH solution. Several implicit solvation models were chosen for the determination of pKa and pK constants of the hydration reactions. The polarizable dielectric model (DPCM), integral equation formalism polarizable model (IEFPCM), and polarizable conductor model (CPCM) were combined with the 'united atom model for Hartree-Fock' (UAHF) method for cavity construction and the B3LYP/6-31++G(2dp,2pd) level of calculations for the determination of electronic energies. The results were compared with the COSMO-RS and SM8 model developed by Truhlar (with M06 and MPWX functionals and the charge model CM4). The RMS difference between experimental and calculated pKa values of cis/ transplatin, water, HCl, and NH4 + was used to evaluate accuracy of calculations. The DPCM model was confirmed to perform the best. The predicted pKa constants were used in Legendre transformation for the estimation of the ΔG' energies in the constant-pH model. The dependence of the pK constant on pH is plotted and compared with experimental value at pH=7.4. The influence of various chloride concentrations on the molar fractions of dissolved forms of cisplatin is examined for the DPCM model. The increased ratio of cisplatin active aqua-forms is clearly visible for 4 mM chloride solution in comparison with 104 mM Clconcentration. The thermodynamics of cisplatin and transplatin hydration is studied within the model of constant pH solution. Several implicit solvation models were chosen for the determination of pKa and pK constants of the hydration reactions. The polarizable dielectric model (DPCM), integral equation formalism polarizable model (IEFPCM), and polarizable conductor model (CPCM) were combined with the 'united atom model for Hartree-Fock' (UAHF) method for cavity construction and the B3LYP/6-31++G(2dp,2pd) level of calculations for the determination of electronic energies. The results were compared with the COSMO-RS and SM8 model developed by Truhlar (with M06 and MPWX functionals and the charge model CM4). The RMS difference between experimental and calculated pKa values of cis/ transplatin, water, HCl, and NH4 + was used to evaluate accuracy of calculations. The DPCM model was confirmed to perform the best. The predicted pKa constants were used in Legendre transformation for the estimation of the ΔG' energies in the constant-pH model. The dependence of the pK constant on pH is plotted and compared with experimental value at pH=7.4. The influence of various chloride concentrations on the molar fractions of dissolved forms of cisplatin is examined for the DPCM model. The increased ratio of cisplatin active aqua-forms is clearly visible for 4 mM chloride solution in comparison with 104 mM Clconcentration.
dcterms:title
Activation of the cisplatin and transplatin complexes in solution with constant pH and concentration of chloride anions; quantum chemical study Activation of the cisplatin and transplatin complexes in solution with constant pH and concentration of chloride anions; quantum chemical study
skos:prefLabel
Activation of the cisplatin and transplatin complexes in solution with constant pH and concentration of chloride anions; quantum chemical study Activation of the cisplatin and transplatin complexes in solution with constant pH and concentration of chloride anions; quantum chemical study
skos:notation
RIV/00216208:11320/11:10109642!RIV12-GA0-11320___
n13:predkladatel
n14:orjk%3A11320
n4:aktivita
n15:P n15:Z
n4:aktivity
P(GAP205/10/0228), P(ME10149), Z(MSM0021620835)
n4:cisloPeriodika
9
n4:dodaniDat
n19:2012
n4:domaciTvurceVysledku
n12:3976041 n12:4032535
n4:druhVysledku
n5:J
n4:duvernostUdaju
n17:S
n4:entitaPredkladatele
n16:predkladatel
n4:idSjednocenehoVysledku
184499
n4:idVysledku
RIV/00216208:11320/11:10109642
n4:jazykVysledku
n6:eng
n4:klicovaSlova
Thermodynamics; DFT calculation; Constant pH model
n4:klicoveSlovo
n11:Thermodynamics n11:DFT%20calculation n11:Constant%20pH%20model
n4:kodStatuVydavatele
DE - Spolková republika Německo
n4:kontrolniKodProRIV
[03B1E3BFE37D]
n4:nazevZdroje
Journal of Molecular Modeling
n4:obor
n7:BJ
n4:pocetDomacichTvurcuVysledku
2
n4:pocetTvurcuVysledku
3
n4:projekt
n9:GAP205%2F10%2F0228 n9:ME10149
n4:rokUplatneniVysledku
n19:2011
n4:svazekPeriodika
17
n4:tvurceVysledku
Burda, Jaroslav Zimmermann, Tomáš Leszczynski, Jerzy
n4:wos
000294735900028
n4:zamer
n10:MSM0021620835
s:issn
1610-2940
s:numberOfPages
9
n20:doi
10.1007/s00894-011-1031-6
n21:organizacniJednotka
11320