Cisplatin Interaction with Amino Acids Cysteine and Methionine from Gas Phase to Solutions with Constant pH

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F10%3A10081606" target="_blank" >RIV/00216208:11320/10:10081606 - isvavai.cz</a>

Result on the web

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DOI - Digital Object Identifier

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Result language

angličtina

Original language name

Cisplatin Interaction with Amino Acids Cysteine and Methionine from Gas Phase to Solutions with Constant pH

Original language description

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.

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

BJ - Thermodynamics

OECD FORD branch

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Project

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Continuities

Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year

2010

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Interdisciplinary Sciences: Computational Life Sciences

ISSN

1913-2751

e-ISSN

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Volume of the periodical

2

Issue of the periodical within the volume

1

Country of publishing house

DE - GERMANY

Number of pages

17

Pages from-to

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UT code for WoS article

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EID of the result in the Scopus database

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