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Reactions of cisplatin and glycine in solution with constant pH: a computational study
In this study interaction between glycine and cisplatin was explored. The structures were optimized in both gas phase and implicit water solution at the B3LYP/6-31G(p)/IEFPCM/UAKS computational level. Vibrational analysis confirms the corresponding character of all the complexes from examined reacti...
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| Published in: | Physical chemistry chemical physics : PCCP 2012-09, Vol.14 (36), p.12571-12579 |
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| Main Authors: | , , |
| Format: | Article |
| Language: | English |
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| cited_by | cdi_FETCH-LOGICAL-c398t-ab51e6918ac9732f03fba56a7af40b3fc0374775930ec10af2dfb52124be8d723 |
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| cites | cdi_FETCH-LOGICAL-c398t-ab51e6918ac9732f03fba56a7af40b3fc0374775930ec10af2dfb52124be8d723 |
| container_end_page | 12579 |
| container_issue | 36 |
| container_start_page | 12571 |
| container_title | Physical chemistry chemical physics : PCCP |
| container_volume | 14 |
| creator | Michera, Lud k Nekadová, Michaela Burda, Jaroslav V |
| description | In this study interaction between glycine and cisplatin was explored. The structures were optimized in both gas phase and implicit water solution at the B3LYP/6-31G(p)/IEFPCM/UAKS computational level. Vibrational analysis confirms the corresponding character of all the complexes from examined reaction coordinates. The enthalpy and entropy contributions to Gibbs free energies were estimated from the vibrational frequencies and statistical canonical ensemble model. In the solution, several deprotonated forms were considered, and p
K
a
values of the reactants and products were determined. The reaction Gibbs free energies and p
K
a
values were used for determination of the transformed thermodynamic potential
G
with pH as a natural variable.
In this study interaction between glycine and cisplatin is explored. |
| doi_str_mv | 10.1039/c2cp41016h |
| format | article |
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K
a
values of the reactants and products were determined. The reaction Gibbs free energies and p
K
a
values were used for determination of the transformed thermodynamic potential
G
with pH as a natural variable.
In this study interaction between glycine and cisplatin is explored.</description><identifier>ISSN: 1463-9076</identifier><identifier>EISSN: 1463-9084</identifier><identifier>DOI: 10.1039/c2cp41016h</identifier><identifier>PMID: 22699281</identifier><language>eng</language><publisher>Cambridge: Royal Society of Chemistry</publisher><subject>Chemistry ; Cisplatin - chemistry ; Computation ; Constants ; Entropy ; Exact sciences and technology ; General and physical chemistry ; Gibbs free energy ; Glycine ; Glycine - chemistry ; Hydrogen-Ion Concentration ; Mathematical models ; Physical chemistry ; Quantum Theory ; Solutions ; Thermodynamics</subject><ispartof>Physical chemistry chemical physics : PCCP, 2012-09, Vol.14 (36), p.12571-12579</ispartof><rights>2015 INIST-CNRS</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c398t-ab51e6918ac9732f03fba56a7af40b3fc0374775930ec10af2dfb52124be8d723</citedby><cites>FETCH-LOGICAL-c398t-ab51e6918ac9732f03fba56a7af40b3fc0374775930ec10af2dfb52124be8d723</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,780,784,27923,27924</link.rule.ids><backlink>$$Uhttp://pascal-francis.inist.fr/vibad/index.php?action=getRecordDetail&idt=26312942$$DView record in Pascal Francis$$Hfree_for_read</backlink><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/22699281$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Michera, Lud k</creatorcontrib><creatorcontrib>Nekadová, Michaela</creatorcontrib><creatorcontrib>Burda, Jaroslav V</creatorcontrib><title>Reactions of cisplatin and glycine in solution with constant pH: a computational study</title><title>Physical chemistry chemical physics : PCCP</title><addtitle>Phys Chem Chem Phys</addtitle><description>In this study interaction between glycine and cisplatin was explored. The structures were optimized in both gas phase and implicit water solution at the B3LYP/6-31G(p)/IEFPCM/UAKS computational level. Vibrational analysis confirms the corresponding character of all the complexes from examined reaction coordinates. The enthalpy and entropy contributions to Gibbs free energies were estimated from the vibrational frequencies and statistical canonical ensemble model. In the solution, several deprotonated forms were considered, and p
K
a
values of the reactants and products were determined. The reaction Gibbs free energies and p
K
a
values were used for determination of the transformed thermodynamic potential
G
with pH as a natural variable.
In this study interaction between glycine and cisplatin is explored.</description><subject>Chemistry</subject><subject>Cisplatin - chemistry</subject><subject>Computation</subject><subject>Constants</subject><subject>Entropy</subject><subject>Exact sciences and technology</subject><subject>General and physical chemistry</subject><subject>Gibbs free energy</subject><subject>Glycine</subject><subject>Glycine - chemistry</subject><subject>Hydrogen-Ion Concentration</subject><subject>Mathematical models</subject><subject>Physical chemistry</subject><subject>Quantum Theory</subject><subject>Solutions</subject><subject>Thermodynamics</subject><issn>1463-9076</issn><issn>1463-9084</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2012</creationdate><recordtype>article</recordtype><recordid>eNqF0M9LwzAUB_AgitPpxbsSD4II1fxok8abDHXCQBD1Wl7TxFWytjYpsv_els3tpqeXx_vwHvkidELJNSVc3Wimm5gSKuY76IDGgkeKpPHu5i3FCB16_0kIoQnl-2jEmFCKpfQAvb8Y0KGsK49ri3XpGwehrDBUBf5wS11WBvetr103KPxdhjnWPQ9QBdxMbzH07aLpAgxzcNiHrlgeoT0LzpvjdR2jt4f718k0mj0_Pk3uZpHmKg0R5Ak1QtEUtJKcWcJtDokACTYmObeacBlLmShOjKYELCtsnjDK4tykhWR8jC5Xe5u2_uqMD9mi9No4B5WpO59RwQhRqUzl_5TwhJJEqIFerahua-9bY7OmLRfQLns0OJVtI-_x2Xpvly9MsaG_GffgYg3Aa3C2harPeesEp0zFw1_OV671ejPdHsqawvbm9C_DfwARGJ5D</recordid><startdate>20120928</startdate><enddate>20120928</enddate><creator>Michera, Lud k</creator><creator>Nekadová, Michaela</creator><creator>Burda, Jaroslav V</creator><general>Royal Society of Chemistry</general><scope>IQODW</scope><scope>CGR</scope><scope>CUY</scope><scope>CVF</scope><scope>ECM</scope><scope>EIF</scope><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7X8</scope><scope>7U5</scope><scope>8FD</scope><scope>L7M</scope></search><sort><creationdate>20120928</creationdate><title>Reactions of cisplatin and glycine in solution with constant pH: a computational study</title><author>Michera, Lud k ; Nekadová, Michaela ; Burda, Jaroslav V</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c398t-ab51e6918ac9732f03fba56a7af40b3fc0374775930ec10af2dfb52124be8d723</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2012</creationdate><topic>Chemistry</topic><topic>Cisplatin - chemistry</topic><topic>Computation</topic><topic>Constants</topic><topic>Entropy</topic><topic>Exact sciences and technology</topic><topic>General and physical chemistry</topic><topic>Gibbs free energy</topic><topic>Glycine</topic><topic>Glycine - chemistry</topic><topic>Hydrogen-Ion Concentration</topic><topic>Mathematical models</topic><topic>Physical chemistry</topic><topic>Quantum Theory</topic><topic>Solutions</topic><topic>Thermodynamics</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Michera, Lud k</creatorcontrib><creatorcontrib>Nekadová, Michaela</creatorcontrib><creatorcontrib>Burda, Jaroslav V</creatorcontrib><collection>Pascal-Francis</collection><collection>Medline</collection><collection>MEDLINE</collection><collection>MEDLINE (Ovid)</collection><collection>MEDLINE</collection><collection>MEDLINE</collection><collection>PubMed</collection><collection>CrossRef</collection><collection>MEDLINE - Academic</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>Technology Research Database</collection><collection>Advanced Technologies Database with Aerospace</collection><jtitle>Physical chemistry chemical physics : PCCP</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Michera, Lud k</au><au>Nekadová, Michaela</au><au>Burda, Jaroslav V</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Reactions of cisplatin and glycine in solution with constant pH: a computational study</atitle><jtitle>Physical chemistry chemical physics : PCCP</jtitle><addtitle>Phys Chem Chem Phys</addtitle><date>2012-09-28</date><risdate>2012</risdate><volume>14</volume><issue>36</issue><spage>12571</spage><epage>12579</epage><pages>12571-12579</pages><issn>1463-9076</issn><eissn>1463-9084</eissn><abstract>In this study interaction between glycine and cisplatin was explored. The structures were optimized in both gas phase and implicit water solution at the B3LYP/6-31G(p)/IEFPCM/UAKS computational level. Vibrational analysis confirms the corresponding character of all the complexes from examined reaction coordinates. The enthalpy and entropy contributions to Gibbs free energies were estimated from the vibrational frequencies and statistical canonical ensemble model. In the solution, several deprotonated forms were considered, and p
K
a
values of the reactants and products were determined. The reaction Gibbs free energies and p
K
a
values were used for determination of the transformed thermodynamic potential
G
with pH as a natural variable.
In this study interaction between glycine and cisplatin is explored.</abstract><cop>Cambridge</cop><pub>Royal Society of Chemistry</pub><pmid>22699281</pmid><doi>10.1039/c2cp41016h</doi><tpages>9</tpages></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 1463-9076 |
| ispartof | Physical chemistry chemical physics : PCCP, 2012-09, Vol.14 (36), p.12571-12579 |
| issn | 1463-9076 1463-9084 |
| language | eng |
| recordid | cdi_proquest_miscellaneous_1035105697 |
| source | Royal Society of Chemistry Journals |
| subjects | Chemistry Cisplatin - chemistry Computation Constants Entropy Exact sciences and technology General and physical chemistry Gibbs free energy Glycine Glycine - chemistry Hydrogen-Ion Concentration Mathematical models Physical chemistry Quantum Theory Solutions Thermodynamics |
| title | Reactions of cisplatin and glycine in solution with constant pH: a computational study |
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