| dc.contributor.advisor | Burda, Jaroslav | |
| dc.creator | Baxová, Katarína | |
| dc.date.accessioned | 2017-05-27T09:13:38Z | |
| dc.date.available | 2017-05-27T09:13:38Z | |
| dc.date.issued | 2014 | |
| dc.identifier.uri | http://hdl.handle.net/20.500.11956/69203 | |
| dc.description.abstract | Táto práca sa zaoberá reakciami diaqua-tetrakis(μ-acetylato)dirhódia(II,II) s guanínom, ktorý vykazuje protirakovinové účinky. Guanín sa na komplex môže viazať buď kyslíkom O6 alebo dusíkom N7. Uvažovali sme tri možné varianty sysému - protonovaný na guaníne, protonovaný na paddle-wheel štruktúre a neutrálny systém. Pre všekých 6 reakcií boli nájdené tranzitné štruktúry. Spočítali sme hodnoty elektrónovej hustoty v kritických bodoch väzieb, parciálne náboje na atómoch a interakčné energie systému, vody a guanínu pre reaktanty, tranzitné stavy a produkty na úrovni b3lyp/aug-cc-pvdz. V prípade rhódií bola použitá pseudobáza a preudopotenciály. Spočítali sme termodynamické parametry všetkých reakcií. Powered by TCPDF (www.tcpdf.org) | cs_CZ |
| dc.description.abstract | This work is focused on the reactions of diaqua-tetrakis(μ-acetylato)dirhodium(II,II) with guanine, that shows anti-cancer activities. Guanine can bond to the complex either by oxygen O6 or by nitrogen N7. We studied three possible versions of the system - one that is protonated on guanine, one protonated on the paddle-wheel and a neutral one. For all 6 reactions transition structures were found. For reactants, tranzition states and products we computed the values of electron density in the critical points of bonds, partial atom charges and the interaction energies of the system, guanine and water on the b3lyp/aug-cc- pvdz level. Pseudobasis and pseudopotentials were employed in the case of rhodium atom. For all the reactions thermodynamical properties were computed. Powered by TCPDF (www.tcpdf.org) | en_US |
| dc.language | Slovenčina | cs_CZ |
| dc.language.iso | sk_SK | |
| dc.publisher | Univerzita Karlova, Matematicko-fyzikální fakulta | cs_CZ |
| dc.subject | rhódium | cs_CZ |
| dc.subject | guanín | cs_CZ |
| dc.subject | rakovina | cs_CZ |
| dc.subject | hydratácia | cs_CZ |
| dc.subject | rhodium | en_US |
| dc.subject | guanine | en_US |
| dc.subject | cancer | en_US |
| dc.subject | hydratation | en_US |
| dc.title | Studium vlastností a reaktivity bioanorganických komplexů přechodných kovů metodami kvantové chemie | sk_SK |
| dc.type | bakalářská práce | cs_CZ |
| dcterms.created | 2014 | |
| dcterms.dateAccepted | 2014-09-11 | |
| dc.description.department | Department of Chemical Physics and Optics | en_US |
| dc.description.department | Katedra chemické fyziky a optiky | cs_CZ |
| dc.description.faculty | Matematicko-fyzikální fakulta | cs_CZ |
| dc.description.faculty | Faculty of Mathematics and Physics | en_US |
| dc.identifier.repId | 114915 | |
| dc.title.translated | Computational Study of the Properties and Reactivity of Bioinroganic Transition Metal Complexes | en_US |
| dc.title.translated | Studium vlastností a reaktivity bioanorganických komplexů přechodných kovů metodami kvantové chemie | cs_CZ |
| dc.contributor.referee | Sochorová Vokáčová, Zuzana | |
| dc.identifier.aleph | 001852424 | |
| thesis.degree.name | Bc. | |
| thesis.degree.level | bakalářské | cs_CZ |
| thesis.degree.discipline | Obecná fyzika | cs_CZ |
| thesis.degree.discipline | General Physics | en_US |
| thesis.degree.program | Fyzika | cs_CZ |
| thesis.degree.program | Physics | en_US |
| uk.thesis.type | bakalářská práce | cs_CZ |
| uk.taxonomy.organization-cs | Matematicko-fyzikální fakulta::Katedra chemické fyziky a optiky | cs_CZ |
| uk.taxonomy.organization-en | Faculty of Mathematics and Physics::Department of Chemical Physics and Optics | en_US |
| uk.faculty-name.cs | Matematicko-fyzikální fakulta | cs_CZ |
| uk.faculty-name.en | Faculty of Mathematics and Physics | en_US |
| uk.faculty-abbr.cs | MFF | cs_CZ |
| uk.degree-discipline.cs | Obecná fyzika | cs_CZ |
| uk.degree-discipline.en | General Physics | en_US |
| uk.degree-program.cs | Fyzika | cs_CZ |
| uk.degree-program.en | Physics | en_US |
| thesis.grade.cs | Velmi dobře | cs_CZ |
| thesis.grade.en | Very good | en_US |
| uk.abstract.cs | Táto práca sa zaoberá reakciami diaqua-tetrakis(μ-acetylato)dirhódia(II,II) s guanínom, ktorý vykazuje protirakovinové účinky. Guanín sa na komplex môže viazať buď kyslíkom O6 alebo dusíkom N7. Uvažovali sme tri možné varianty sysému - protonovaný na guaníne, protonovaný na paddle-wheel štruktúre a neutrálny systém. Pre všekých 6 reakcií boli nájdené tranzitné štruktúry. Spočítali sme hodnoty elektrónovej hustoty v kritických bodoch väzieb, parciálne náboje na atómoch a interakčné energie systému, vody a guanínu pre reaktanty, tranzitné stavy a produkty na úrovni b3lyp/aug-cc-pvdz. V prípade rhódií bola použitá pseudobáza a preudopotenciály. Spočítali sme termodynamické parametry všetkých reakcií. Powered by TCPDF (www.tcpdf.org) | cs_CZ |
| uk.abstract.en | This work is focused on the reactions of diaqua-tetrakis(μ-acetylato)dirhodium(II,II) with guanine, that shows anti-cancer activities. Guanine can bond to the complex either by oxygen O6 or by nitrogen N7. We studied three possible versions of the system - one that is protonated on guanine, one protonated on the paddle-wheel and a neutral one. For all 6 reactions transition structures were found. For reactants, tranzition states and products we computed the values of electron density in the critical points of bonds, partial atom charges and the interaction energies of the system, guanine and water on the b3lyp/aug-cc- pvdz level. Pseudobasis and pseudopotentials were employed in the case of rhodium atom. For all the reactions thermodynamical properties were computed. Powered by TCPDF (www.tcpdf.org) | en_US |
| uk.file-availability | V | |
| uk.publication.place | Praha | cs_CZ |
| uk.grantor | Univerzita Karlova, Matematicko-fyzikální fakulta, Katedra chemické fyziky a optiky | cs_CZ |
| dc.identifier.lisID | 990018524240106986 | |
