Modeling heme proteins using atomistic simulations
Heme proteins are found in all living organisms, and perform a wide variety of tasks ranging from electron transport, to the oxidation of organic compounds, to the sensing and transport of small molecules. In this work we review the application of classical and quantum-mechanical atomistic simulatio...
| Autores principales: | , , , , , , , , , |
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| Publicado: |
2006
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| Materias: | |
| Acceso en línea: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_14639076_v8_n48_p5611_Bikiel http://hdl.handle.net/20.500.12110/paper_14639076_v8_n48_p5611_Bikiel |
| Aporte de: |
| id |
paper:paper_14639076_v8_n48_p5611_Bikiel |
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| record_format |
dspace |
| institution |
Universidad de Buenos Aires |
| institution_str |
I-28 |
| repository_str |
R-134 |
| collection |
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) |
| topic |
hemoprotein ligand article chemical model chemistry computer simulation hydrogen bond protein conformation quantum theory Computer Simulation Hemeproteins Hydrogen Bonding Ligands Models, Chemical Protein Conformation Quantum Theory |
| spellingShingle |
hemoprotein ligand article chemical model chemistry computer simulation hydrogen bond protein conformation quantum theory Computer Simulation Hemeproteins Hydrogen Bonding Ligands Models, Chemical Protein Conformation Quantum Theory Bikiel, Damian Ezequiel Boechi, Leonardo Capece, Luciana Crespo, Alejandro De Biase, Pablo Martín González Lebrero, Mariano Camilo Martí, Marcelo Adrián Nadra, Alejandro Daniel Perissinotti, Laura L. Estrin, Dario Ariel Modeling heme proteins using atomistic simulations |
| topic_facet |
hemoprotein ligand article chemical model chemistry computer simulation hydrogen bond protein conformation quantum theory Computer Simulation Hemeproteins Hydrogen Bonding Ligands Models, Chemical Protein Conformation Quantum Theory |
| description |
Heme proteins are found in all living organisms, and perform a wide variety of tasks ranging from electron transport, to the oxidation of organic compounds, to the sensing and transport of small molecules. In this work we review the application of classical and quantum-mechanical atomistic simulation tools to the investigation of several relevant issues in heme proteins chemistry: (i) conformational analysis, ligand migration, and solvation effects studied using classical molecular dynamics simulations; (ii) electronic structure and spin state energetics of the active sites explored using quantum-mechanics (QM) methods; (iii) the interaction of heme proteins with small ligands studied through hybrid quantum mechanics-molecular mechanics (QM-MM) techniques; (iv) and finally chemical reactivity and catalysis tackled by a combination of quantum and classical tools. © the Owner Societies. |
| author |
Bikiel, Damian Ezequiel Boechi, Leonardo Capece, Luciana Crespo, Alejandro De Biase, Pablo Martín González Lebrero, Mariano Camilo Martí, Marcelo Adrián Nadra, Alejandro Daniel Perissinotti, Laura L. Estrin, Dario Ariel |
| author_facet |
Bikiel, Damian Ezequiel Boechi, Leonardo Capece, Luciana Crespo, Alejandro De Biase, Pablo Martín González Lebrero, Mariano Camilo Martí, Marcelo Adrián Nadra, Alejandro Daniel Perissinotti, Laura L. Estrin, Dario Ariel |
| author_sort |
Bikiel, Damian Ezequiel |
| title |
Modeling heme proteins using atomistic simulations |
| title_short |
Modeling heme proteins using atomistic simulations |
| title_full |
Modeling heme proteins using atomistic simulations |
| title_fullStr |
Modeling heme proteins using atomistic simulations |
| title_full_unstemmed |
Modeling heme proteins using atomistic simulations |
| title_sort |
modeling heme proteins using atomistic simulations |
| publishDate |
2006 |
| url |
https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_14639076_v8_n48_p5611_Bikiel http://hdl.handle.net/20.500.12110/paper_14639076_v8_n48_p5611_Bikiel |
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AT bikieldamianezequiel modelinghemeproteinsusingatomisticsimulations AT boechileonardo modelinghemeproteinsusingatomisticsimulations AT capeceluciana modelinghemeproteinsusingatomisticsimulations AT crespoalejandro modelinghemeproteinsusingatomisticsimulations AT debiasepablomartin modelinghemeproteinsusingatomisticsimulations AT gonzalezlebreromarianocamilo modelinghemeproteinsusingatomisticsimulations AT martimarceloadrian modelinghemeproteinsusingatomisticsimulations AT nadraalejandrodaniel modelinghemeproteinsusingatomisticsimulations AT perissinottilaural modelinghemeproteinsusingatomisticsimulations AT estrindarioariel modelinghemeproteinsusingatomisticsimulations |
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Repositorios |
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1764820567790190593 |