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| rdf:type
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| Description
| - In this paper we explore cisplatin interactions with sulfur-containing amino acids in a polarizable continuum model. Two cisplatin hydrated complexes were considered as reactants (chloro complex, cis[Pt(NH3)(2)Cl(H2O)](+); hydroxo complex, cis-[Pt(NH3)(2)(OH)(H2O)](+)). We considered the following reaction mechanism: first step, substitution of the aqua ligand by amino acid; second step, dissociative chelate formation. For the optimized complex (at the B3LYP/6-31+G(d)/COSMO level), the energy profile was determined using the B3LYP/6-311++G(2df,2pd) level and two different PCM models-COSMO and UAKS/DPCM methods which were adapted for use on transition metal complexes. The results show thermodynamic preference for bonding by cysteine sulfur followed by the amino group nitrogen, methionine thioether sulfur, and carboxyl-group oxygen. Methionine slightly prefers the Pt-N(Met) coordination in the chloro complex, but in the hydroxo complex it prefers the Pt-S(Met) coordination. A similar trend follows from
- In this paper we explore cisplatin interactions with sulfur-containing amino acids in a polarizable continuum model. Two cisplatin hydrated complexes were considered as reactants (chloro complex, cis[Pt(NH3)(2)Cl(H2O)](+); hydroxo complex, cis-[Pt(NH3)(2)(OH)(H2O)](+)). We considered the following reaction mechanism: first step, substitution of the aqua ligand by amino acid; second step, dissociative chelate formation. For the optimized complex (at the B3LYP/6-31+G(d)/COSMO level), the energy profile was determined using the B3LYP/6-311++G(2df,2pd) level and two different PCM models-COSMO and UAKS/DPCM methods which were adapted for use on transition metal complexes. The results show thermodynamic preference for bonding by cysteine sulfur followed by the amino group nitrogen, methionine thioether sulfur, and carboxyl-group oxygen. Methionine slightly prefers the Pt-N(Met) coordination in the chloro complex, but in the hydroxo complex it prefers the Pt-S(Met) coordination. A similar trend follows from (en)
- In this paper we explore cisplatin interactions with sulfur-containing amino acids in a polarizable continuum model. Two cisplatin hydrated complexes were considered as reactants (chloro complex, cis[Pt(NH3)(2)Cl(H2O)](+); hydroxo complex, cis-[Pt(NH3)(2)(OH)(H2O)](+)). We considered the following reaction mechanism: first step, substitution of the aqua ligand by amino acid; second step, dissociative chelate formation. For the optimized complex (at the B3LYP/6-31+G(d)/COSMO level), the energy profile was determined using the B3LYP/6-311++G(2df,2pd) level and two different PCM models-COSMO and UAKS/DPCM methods which were adapted for use on transition metal complexes. The results show thermodynamic preference for bonding by cysteine sulfur followed by the amino group nitrogen, methionine thioether sulfur, and carboxyl-group oxygen. Methionine slightly prefers the Pt-N(Met) coordination in the chloro complex, but in the hydroxo complex it prefers the Pt-S(Met) coordination. A similar trend follows from (cs)
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| Title
| - Cisplatin Interaction with Cysteine and Methionine in Aqueous Solution: Computational DFT/PCM Study
- Cisplatin Interaction with Cysteine and Methionine in Aqueous Solution: Computational DFT/PCM Study (en)
- Cisplatin Interaction with Cysteine and Methionine in Aqueous Solution: Computational DFT/PCM Study (cs)
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| skos:prefLabel
| - Cisplatin Interaction with Cysteine and Methionine in Aqueous Solution: Computational DFT/PCM Study
- Cisplatin Interaction with Cysteine and Methionine in Aqueous Solution: Computational DFT/PCM Study (en)
- Cisplatin Interaction with Cysteine and Methionine in Aqueous Solution: Computational DFT/PCM Study (cs)
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| skos:notation
| - RIV/60076658:12110/09:00010197!RIV10-MSM-12110___
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| http://linked.open...avai/riv/aktivita
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| http://linked.open...avai/riv/aktivity
| - P(IAA400550701), V, Z(MSM0021620835)
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| http://linked.open...iv/cisloPeriodika
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| http://linked.open...vai/riv/dodaniDat
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| http://linked.open...aciTvurceVysledku
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| http://linked.open.../riv/druhVysledku
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| http://linked.open...iv/duvernostUdaju
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| http://linked.open...titaPredkladatele
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| http://linked.open...dnocenehoVysledku
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| http://linked.open...ai/riv/idVysledku
| - RIV/60076658:12110/09:00010197
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| http://linked.open...riv/jazykVysledku
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| http://linked.open.../riv/klicovaSlova
| - ANTICANCER DRUG CISPLATIN; AB-INITIO; PLATINUM(II) COMPLEXES (en)
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| http://linked.open.../riv/klicoveSlovo
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| http://linked.open...odStatuVydavatele
| - US - Spojené státy americké
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| http://linked.open...ontrolniKodProRIV
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| http://linked.open...i/riv/nazevZdroje
| - JOURNAL OF PHYSICAL CHEMISTRY B
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| http://linked.open...in/vavai/riv/obor
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| http://linked.open...ichTvurcuVysledku
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| http://linked.open...cetTvurcuVysledku
| |
| http://linked.open...vavai/riv/projekt
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| http://linked.open...UplatneniVysledku
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| http://linked.open...v/svazekPeriodika
| |
| http://linked.open...iv/tvurceVysledku
| - Burda, Jaroslav
- Chval, Zdeněk
- Zimmermann, Tomáš
|
| http://linked.open...ain/vavai/riv/wos
| |
| http://linked.open...n/vavai/riv/zamer
| |
| issn
| |
| number of pages
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| http://localhost/t...ganizacniJednotka
| |
| is http://linked.open...avai/riv/vysledek
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