Predicción de la propensión de péptidos a formar agregados tipo amiloide mediante cálculos de estructura electrónica
ilustraciones, gráficas, tablas
- Autores:
-
Espín Delgado, Luisa Fernanda
- Tipo de recurso:
- Fecha de publicación:
- 2021
- Institución:
- Universidad Nacional de Colombia
- Repositorio:
- Universidad Nacional de Colombia
- Idioma:
- spa
- OAI Identifier:
- oai:repositorio.unal.edu.co:unal/80514
- Palabra clave:
- 540 - Química y ciencias afines::541 - Química física
Peptides
Amyloid
Quantum chemistry
Péptidos
Amiloideo
Química cuántica
Proceso de agregación
ONIOM
DFT
Química computacional
Fibras amiloide
Propensión a la agregación
Aggregation process
Aggregation propensity
Computational chemistry
Amyloid fibrils
- Rights
- openAccess
- License
- Atribución-CompartirIgual 4.0 Internacional
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| dc.title.spa.fl_str_mv |
Predicción de la propensión de péptidos a formar agregados tipo amiloide mediante cálculos de estructura electrónica |
| dc.title.translated.eng.fl_str_mv |
Prediction of the propensity of peptides to form amyloid-like aggregates by means of electronic structure calculations |
| title |
Predicción de la propensión de péptidos a formar agregados tipo amiloide mediante cálculos de estructura electrónica |
| spellingShingle |
Predicción de la propensión de péptidos a formar agregados tipo amiloide mediante cálculos de estructura electrónica 540 - Química y ciencias afines::541 - Química física Peptides Amyloid Quantum chemistry Péptidos Amiloideo Química cuántica Proceso de agregación ONIOM DFT Química computacional Fibras amiloide Propensión a la agregación Aggregation process Aggregation propensity Computational chemistry Amyloid fibrils |
| title_short |
Predicción de la propensión de péptidos a formar agregados tipo amiloide mediante cálculos de estructura electrónica |
| title_full |
Predicción de la propensión de péptidos a formar agregados tipo amiloide mediante cálculos de estructura electrónica |
| title_fullStr |
Predicción de la propensión de péptidos a formar agregados tipo amiloide mediante cálculos de estructura electrónica |
| title_full_unstemmed |
Predicción de la propensión de péptidos a formar agregados tipo amiloide mediante cálculos de estructura electrónica |
| title_sort |
Predicción de la propensión de péptidos a formar agregados tipo amiloide mediante cálculos de estructura electrónica |
| dc.creator.fl_str_mv |
Espín Delgado, Luisa Fernanda |
| dc.contributor.advisor.spa.fl_str_mv |
Alí Torres, Jorge Isaac |
| dc.contributor.author.spa.fl_str_mv |
Espín Delgado, Luisa Fernanda |
| dc.contributor.researchgroup.spa.fl_str_mv |
Química Cuántica y Computacional |
| dc.subject.ddc.spa.fl_str_mv |
540 - Química y ciencias afines::541 - Química física |
| topic |
540 - Química y ciencias afines::541 - Química física Peptides Amyloid Quantum chemistry Péptidos Amiloideo Química cuántica Proceso de agregación ONIOM DFT Química computacional Fibras amiloide Propensión a la agregación Aggregation process Aggregation propensity Computational chemistry Amyloid fibrils |
| dc.subject.lemb.eng.fl_str_mv |
Peptides Amyloid Quantum chemistry |
| dc.subject.lemb.spa.fl_str_mv |
Péptidos Amiloideo Química cuántica |
| dc.subject.proposal.spa.fl_str_mv |
Proceso de agregación ONIOM DFT Química computacional Fibras amiloide Propensión a la agregación |
| dc.subject.proposal.eng.fl_str_mv |
Aggregation process Aggregation propensity Computational chemistry Amyloid fibrils |
| description |
ilustraciones, gráficas, tablas |
| publishDate |
2021 |
| dc.date.accessioned.none.fl_str_mv |
2021-10-12T16:56:29Z |
| dc.date.available.none.fl_str_mv |
2021-10-12T16:56:29Z |
| dc.date.issued.none.fl_str_mv |
2021-02-17 |
| dc.type.spa.fl_str_mv |
Trabajo de grado - Maestría |
| dc.type.driver.spa.fl_str_mv |
info:eu-repo/semantics/masterThesis |
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info:eu-repo/semantics/acceptedVersion |
| dc.type.content.spa.fl_str_mv |
Text |
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http://purl.org/redcol/resource_type/TM |
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acceptedVersion |
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https://repositorio.unal.edu.co/handle/unal/80514 |
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Universidad Nacional de Colombia |
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Repositorio Institucional Universidad Nacional de Colombia |
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https://repositorio.unal.edu.co/ |
| url |
https://repositorio.unal.edu.co/handle/unal/80514 https://repositorio.unal.edu.co/ |
| identifier_str_mv |
Universidad Nacional de Colombia Repositorio Institucional Universidad Nacional de Colombia |
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spa |
| language |
spa |
| dc.relation.references.spa.fl_str_mv |
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Atribución-CompartirIgual 4.0 Internacionalhttp://creativecommons.org/licenses/by-sa/4.0/info:eu-repo/semantics/openAccesshttp://purl.org/coar/access_right/c_abf2Alí Torres, Jorge Isaac61f7d15d96bc77e94eb577c2199b91d4600Espín Delgado, Luisa Fernanda855469b747e7165e8380c2ff98af48baQuímica Cuántica y Computacional2021-10-12T16:56:29Z2021-10-12T16:56:29Z2021-02-17https://repositorio.unal.edu.co/handle/unal/80514Universidad Nacional de ColombiaRepositorio Institucional Universidad Nacional de Colombiahttps://repositorio.unal.edu.co/ilustraciones, gráficas, tablasLa acumulación de agregados de péptidos y proteínas es una de las marcas patológicas de alrededor de 50 enfermedades. Estudios experimentales revelan una relación de dependencia entre la secuencia de aminoácidos de una proteína y el proceso de formación de agregados, además de la existencia de regiones específicas que son más propensas a agregarse que otras. En este trabajo, se estudió el proceso de agregación de péptidos considerando que es posible predecir su tendencia intrínseca a agregarse en función de la energía de interacción entre dos unidades peptídicas. Se propuso que esta energía de interacción puede aproximarse como la suma de interacciones individuales de los pares de aminoácidos que componen los pépti dos. La energía de interacción entre pares de aminoácidos se obtuvo mediante cálculos de estructura electrónica bajo el esquema ONIOM (DFT/AM1). La energía de interacción se separó en dos contribuciones: la energía de distorsión de la cadena principal y la energía de interacción de la cadena lateral. Los resultados muestran que estas contribuciones se relacionan con características químicas y estructurales de los aminoácidos. La aproximación propuesta permite estimar energías de interacción de hexapéptidos de manera rápida y con un error de 0.76 kcal/mol por aminoácido en comparación con cálculos a nivel DFT. Con estos resultados se diseñó una herramienta que permite estimar la energía de interacción de dos hexapéptidos con un bajo costo computacional comparado con cálculos en DFT. (Texto tomado de la fuente).Protein aggregation is one of the pathological hallmarks of about 50 diseases. Experimental studies have shown a relationship between the amino acid sequence and the aggregation pro cess, in addition to the existence of specific regions more prone to aggregate than others. In this work, peptide aggregation process was studied by considering that the intrinsic aggrega tion propensity can be predicted as a function of the interaction energy between two peptide units. An approach was proposed in which the interaction energy is expressed as the sum of amino acid pair interactions comprising the hexapeptides. For this purpose, electronic structure calculations were carried out using ONIOM (DFT/AM1) scheme. The interaction energy was separated into two contributions: the peptide backbone distortion energy and the side chain interaction energy. Results revealed that the interaction energy is related to chemical and structural features of amino acids. The approach enables estimating hexapep tide interaction energies with an error of 0.76 kcal/mol per amino acid compared with DFT calculations. These results were consequently used to design a computational tool that cal culates hexapeptide interaction energies with a low computational cost compared to DFT calculations.Incluye anexosMaestríaMagíster en Ciencias - QuímicaQuímica computacionalxii, 70 páginasapplication/pdfspaUniversidad Nacional de ColombiaBogotá - Ciencias - Maestría en Ciencias - QuímicaDepartamento de QuímicaFacultad de CienciasBogotá, ColombiaUniversidad Nacional de Colombia - Sede Bogotá540 - Química y ciencias afines::541 - Química físicaPeptidesAmyloidQuantum chemistryPéptidosAmiloideoQuímica cuánticaProceso de agregaciónONIOMDFTQuímica computacionalFibras amiloidePropensión a la agregaciónAggregation processAggregation propensityComputational chemistryAmyloid fibrilsPredicción de la propensión de péptidos a formar agregados tipo amiloide mediante cálculos de estructura electrónicaPrediction of the propensity of peptides to form amyloid-like aggregates by means of electronic structure calculationsTrabajo de grado - Maestríainfo:eu-repo/semantics/masterThesisinfo:eu-repo/semantics/acceptedVersionTexthttp://purl.org/redcol/resource_type/TMMoreno-Gonzalez I, Soto C. 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