Suchergebnisse - "Simulaciones de dinámica molecular"

Functional cavitands as artificial enzymes: bridging computational and synthetic strategies for supramolecular catalysis and beyond

Autoren: Lopez Coll, Ricard

Weitere Verfasser: University/Department: Universitat de Girona. Departament de Química, University/Department: Universitat de Girona. Institut de Química Computacional i Catàlisi

Thesis Advisors: Lledó Ponsati, Agustí, Roglans i Ribas, Anna

Quelle: TDX (Tesis Doctorals en Xarxa)

Schlagwörter: Química orgànica, Química orgánica, Organic chemistry, Química supramolecular, Supramolecular chemistry, Receptors artificials, Receptores artificiales, Artificial receptors, Cavitands funcionals, Cavitandos funcionales, Functional cavitands, Disseny racional, Diseño racional, Rational design, Catàlisi bioinspirada, Catálisis bioinspirada, Bioinspired catalysis, Simulacions de dinàmica molecular, Simulaciones de dinámica molecular, Molecular dynamics (MD) simulations

Dateibeschreibung: application/pdf

Zugangs-URL: http://hdl.handle.net/10803/695484

Characterization of allosteric communication networks in GPCRs

Autoren: Morales Pastor, Adrián

Weitere Verfasser: University/Department: Universitat Pompeu Fabra. Departament de Medicina i Ciències de la Vida

Thesis Advisors: Selent, Jana

Quelle: TDX (Tesis Doctorals en Xarxa)

Schlagwörter: G protein-coupled receptor, Allosteric communication, Molecular dynamics simulations, Machine learning, Graph theory, Receptores acoplados a proteina G, Comunicación alostérica, Simulaciones de dinámica molecular, Aprendizaje automático, Teoría de grafos

Dateibeschreibung: application/pdf

Zugangs-URL: http://hdl.handle.net/10803/690637

Estudio de la actividad bactericida de los ácidos húmicos extraídos del carbón - una revisión computacional. ; Study of the Bactericidal Activity of Humic Acids Extracted from Coal - A Computational Review

Autoren: Ramirez Yances , Laura Stefania Jiménez Montoya , Jesús Álvaro Sarmiento Monsalve, Jeymy Tatiana et al.

Weitere Verfasser: Ramirez Yances , Laura Stefania Jiménez Montoya , Jesús Álvaro Sarmiento Monsalve, Jeymy Tatiana et al.

Schlagwörter: Ácidos húmicos, Modelos computacionales, Acción antiviral, Carbón, Licenciatura en Química -- Tesis y disertaciones académicas, Actividad bactericida de ácidos húmicos, Simulaciones de dinámica molecular, Aplicaciones medicinales del carbón, Humic acids, Computacional models, Antiviral action, Coal

Dateibeschreibung: pdf; application/pdf

Relation: https://hdl.handle.net/11349/42557

Verfügbarkeit: https://hdl.handle.net/11349/42557

Multifunctional magnetoliposomes as drug delivery vehicles for the potential treatment of Parkinson’s disease ; Magnetoliposomas multifuncionales como vehículos de administración de fármacos para el tratamiento potencial de la enfermedad de Parkinson

Autoren: Cifuentes, Javier Cifuentes Almanza, Santiago Ruiz Puentes, Paola et al.

Schlagwörter: Nanopartículas de magnetita, Magnetoliposomas, Simulaciones de dinámica molecular, Proteína OmpA, Enfermedad de Parkinson, Magnetite nanoparticles, Magnetoliposomes, Molecular dynamics simulations, OmpA protein, Parkinson’s disease

Dateibeschreibung: application/pdf

Relation: Frontiers in Bioengineering and Biotechnology, 2296-4185, 11, 2023, 1181842; https://www.frontiersin.org/articles/10.3389/fbioe.2023.1181842/full; https://hdl.handle.net/20.500.12495/10794; https://doi.org/10.3389/fbioe.2023.1181842; instname:Universidad El Bosque; reponame:Repositorio Institucional Universidad El Bosque; repourl:https://repositorio.unbosque.edu.co

Verfügbarkeit: https://hdl.handle.net/20.500.12495/10794
https://doi.org/10.3389/fbioe.2023.1181842

Modeling SiGe Through Classical Molecular Dynamics Simulations: Chasing an Appropriate Empirical Potential

Autoren: Martín Encinar, Luis Santos Tejido, Iván López Martín, Pedro et al.

Quelle: UVaDOC. Repositorio Documental de la Universidad de Valladolid
Universidad de Valladolid
instname

Schlagwörter: Molecular dynamics simulations, 0103 physical sciences, Simulaciones de dinámica molecular, 01 natural sciences

Dateibeschreibung: application/pdf

Zugangs-URL: https://uvadoc.uva.es/bitstream/10324/33903/1/2018_Martin_CDE2018.pdf
https://www.ele.uva.es/~mmm/publications/modeling-sige-through-classical-molecular-dynamics-simulations-chasing-an-appropriate-empirical-potential.html
https://www.ele.uva.es/~mmm/papers/2018_Martin_CDE2018.pdf
https://uvadoc.uva.es/handle/10324/33903
https://uvadoc.uva.es/bitstream/10324/33903/1/2018_Martin_CDE2018.pdf

Generation of amorphous Si structurally compatible with experimental samples through the quenching process: A systematic molecular dynamics simulation study

Autoren: Santos Tejido, Iván Aboy Cebrián, María Marqués Cuesta, Luis Alberto et al.

Quelle: UVaDOC. Repositorio Documental de la Universidad de Valladolid
Universidad de Valladolid
instname

Schlagwörter: Molecular dynamics simulations, 0103 physical sciences, Amorphous silicon, Silicio amorfo, Simulaciones de dinámica molecular, 01 natural sciences

Dateibeschreibung: application/pdf

Zugangs-URL: https://uvadoc.uva.es/bitstream/10324/32400/1/2018_Santos_JNCS.pdf
https://www.sciencedirect.com/science/article/pii/S0022309318305519
http://ui.adsabs.harvard.edu/abs/2019JNCS..503...20S/abstract
https://www.ele.uva.es/~mmm/publications/generation-of-amorphous-si-structurally-compatible-with-experimental-samples-through-the-quenching-process-a-systematic-molecular-dynamics-simulation-study.html
https://uvadoc.uva.es/bitstream/10324/32400/1/2018_Santos_JNCS.pdf
https://www.ele.uva.es/~mmm/papers/2019_Santos_JNCS.pdf
https://uvadoc.uva.es/handle/10324/32400

Engineering Synthetic Metabolons: From Metabolic Modelling to Rational Design of Biosynthetic Devices

Autoren: Voll, Lars M. Nikoloski, Zoran

Schlagwörter: Biotecnología, Ingeniería metabólica, Proteínas de transporte de Membrana, Simulaciones de dinámica molecular

Dateibeschreibung: 132 páginas; application/pdf

Relation: Voll, L. M., Nikoloski, Z., eds. (2016). Engineering Synthetic Metabolons: From Metabolic Modelling to Rational Design of Biosynthetic Devices. Lausanne: Frontiers Media. doi:10.3389/978-2-88919-921-1 Frontiers; http://hdl.handle.net/20.500.12010/14406

Verfügbarkeit: https://hdl.handle.net/20.500.12010/14406
https://www.frontiersin.org/research-topics/3838/engineering-synthetic-metabolons-from-metabolic-modelling-to-rational-design-of-biosynthetic-devices
https://doi.org/10.3389/978-2-88919-921-1

An integrated thermodynamic framework for the absorption of fluorinated refrigerants in ionic liquids

Autoren: Asensio Delgado, Salvador Urtiaga Mendia, Ana María Zarca Lago, Gabriel et al.

Weitere Verfasser: Asensio Delgado, Salvador Urtiaga Mendia, Ana María Zarca Lago, Gabriel et al.

Quelle: UCrea Repositorio Abierto de la Universidad de Cantabria
Universidad de Cantabria (UC)

Schlagwörter: Hidrofluorocarbonos, Artificial neural networks, Molecular dynamics simulations, Gas separation, Hydrofluorocarbons, Hydrofluoroolefins, Fluorinated gases, Ionic liquids, Modelado termodinámico, Redes neuronales artificiales, Absorption processes, Hidrofluoroolefinas, Separación de gases, Refrigeration cycles, Simulaciones de dinámica molecular, Ciclos de refrigeración, Thermodynamic modeling, Gases fluorados, Líquidos iónicos, Procesos de absorción

Zugangs-URL: https://hdl.handle.net/10902/28794

An integrated thermodynamic framework for the absorption of fluorinated refrigerants in ionic liquids ; Marco de trabajo termodinámico integrado para la absorción de refrigerantes fluorados en líquidos iónicos

Autoren: Asensio Delgado, Salvador Urtiaga Mendia, Ana María Zarca Lago, Gabriel et al.

Weitere Verfasser: Asensio Delgado, Salvador Urtiaga Mendia, Ana María Zarca Lago, Gabriel et al.

Schlagwörter: Hidrofluorocarbonos, Hidrofluoroolefinas, Gases fluorados, Líquidos iónicos, Modelado termodinámico, Redes neuronales artificiales, Simulaciones de dinámica molecular, Procesos de absorción, Separación de gases, Ciclos de refrigeración, Hydrofluorocarbons, Hydrofluoroolefins, Fluorinated gases, Ionic liquids, Thermodynamic modeling, Artificial neural networks, Molecular dynamics simulations, Absorption processes, Gas separation, Refrigeration cycles

Relation: https://hdl.handle.net/10902/28794

Verfügbarkeit: https://hdl.handle.net/10902/28794

Development of a program for complex-ligand system setup in molecular dynamics simulations with binding pose metadynamics integration

Autoren: Martín López, Eva

Schlagwörter: Treball de fi de grau – Curs 2022-2023, Simulacions de dinàmica molecular (MD), Complexos proteïna-ligand, Preparació automatitzada del sistema, Posició d’unió, Metadinàmica, Simulaciones de dinámica molecular (MD), Complejos proteínaligando, Preparación automatizada del sistema, Posición de unión, Metadinámica, Molecular Dynamics (MD) simulations, Protein-ligand complexes, Automated system preparation, Binding pose, Metadynamics

Dateibeschreibung: application/pdf

Relation: http://hdl.handle.net/10230/59918

Verfügbarkeit: http://hdl.handle.net/10230/59918

Potencial de Fuerza Media Asociado a la Interacción entre la Proteína Ribosómica S8 y su Aptámero de ARN.

Autoren: Cepeda Espín, Juan José

Schlagwörter: FÍSICA, COMPLEJOS BIOMOLECULARES, APTÁMEROS DE ARN, DISOCIACIÓN FORZADA, SIMULACIONES DE DINÁMICA MOLECULAR, POTENCIA DE FUERZA MEDIA

Relation: Cepeda Espín, J.J. (2023). Potencial de Fuerza Media Asociado a la Interacción entre la Proteína Ribosómica S8 y su Aptámero de ARN. 91 páginas. Quito : EPN.; http://bibdigital.epn.edu.ec/handle/15000/24508

Verfügbarkeit: http://bibdigital.epn.edu.ec/handle/15000/24508

New Frontiers in Multiscale Modelling of Advanced Materials

Autoren: Taioli, Simone Dapor, Maurizio Pugno, Nicola M.

Schlagwörter: Ingeniería general y civil, Modelado multiescala y jerárquico, Simulaciones de dinámica molecular, Propiedades electrónicas y ópticas de los sólidos, Macromolecular complex, Materials growth

Dateibeschreibung: 93 páginas; application/pdf

Relation: Taioli, S., Dapor, M., Pugno, N. M., eds. (2016). New Frontiers in Multiscale Modelling of Advanced Materials. Lausanne: Frontiers Media. doi:10.3389/978-2-88919-755-2; http://hdl.handle.net/20.500.12010/14445

Verfügbarkeit: https://hdl.handle.net/20.500.12010/14445
https://www.frontiersin.org/research-topics/3121/new-frontiers-in-multiscale-modelling-of-advanced-materials
https://doi.org/10.3389/978-2-88919-755-2

Contribución a la identificación de potenciales antagonistas asociados al quorum sensing en Pseudomonas aeruginosa a través de métodos quimioinformáticos ; Contribution to the identification of potential antagonists associated with quorum sensing in Pseudomonas aeruginosa through chemoinformatic methods

Autoren: Victoria Muñoz, Daniel Felipe López Vallejo, Fabián Productos Naturales Vegetales Bioactivos y Quimica EcoIogica et al.

Weitere Verfasser: Victoria Muñoz, Daniel Felipe López Vallejo, Fabián Productos Naturales Vegetales Bioactivos y Quimica EcoIogica et al.

Schlagwörter: 540 - Química y ciencias afines, Pseudomonas aeruginosa, Farmacología, Preparaciones Farmacéuticas, Pharmaceutical Preparations, Pharmacology, Pharmaceutical technology, Tecnología farmacéutica, Quorum sensing, P. aeruginosa, LasR / PqsR / RhlR, Computer-aided drug design, Protein-ligand interaction fingerprints, Transcriptional factors, Cheminformatics, Molecular dynamics simulation, Machine learning, Factores de transcripción, Quimioinformatica, Simulaciones de dinámica molecular, Diseño de fármacos asistido por computadora, Aprendizaje de maquina

Dateibeschreibung: xxii, 147 páginas; application/pdf

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Contribución a la identificación de potenciales antagonistas asociados al quorum sensing en Pseudomonas aeruginosa a través de métodos quimioinformáticos

Autoren: Victoria Muñoz, Daniel Felipe López Vallejo, Fabián Productos Naturales Vegetales Bioactivos y Quimica EcoIogica et al.

Weitere Verfasser: Victoria Muñoz, Daniel Felipe López Vallejo, Fabián Productos Naturales Vegetales Bioactivos y Quimica EcoIogica et al.

Schlagwörter: Pharmacology, Protein-ligand interaction fingerprints, Farmacología, Cheminformatics, Diseño de fármacos asistido por computadora, Pharmaceutical technology, Aprendizaje de maquina, LasR / PqsR / RhlR, 3. Good health, Factores de transcripción, 540 - Química y ciencias afines, Quorum sensing, P. aeruginosa, Pharmaceutical Preparations, Computer-aided drug design, Preparaciones Farmacéuticas, Quimioinformatica, Pseudomonas aeruginosa, Molecular dynamics simulation, Machine learning, Transcriptional factors, Tecnología farmacéutica, Simulaciones de dinámica molecular

Dateibeschreibung: xxii, 147 páginas; application/pdf

Zugangs-URL: https://repositorio.unal.edu.co/handle/unal/80376

Estudios de RMN del dominio sensor de calcio del intercambiador de Na+ /Ca2+ de Drosophila melanogaster ; NMR studies of the calcium sensing domain of the Na+ /Ca2+ exchanger of Drosophila melanogaster

Autoren: Rodríguez Pineda, Mario Andrés Kopke Salinas, Roberto Espejo Benavides, Blanca Fabiola et al.

Weitere Verfasser: Rodríguez Pineda, Mario Andrés Kopke Salinas, Roberto Espejo Benavides, Blanca Fabiola et al.

Schlagwörter: 660 - Ingeniería química, Dinámica molecular, Molecular dynamics, Intercambiadores Na+ /Ca2+, Dinámica de Proteínas, Espectroscopia de Resonancia Magnética Nuclear, Simulaciones de Dinámica Molecular, Na+ /Ca2+ Exchangers, Molecular Dynamics Simulations, Nuclear Magnetic Resonance Spectroscopy, Protein Dynamics

Dateibeschreibung: xx, 123 páginas; application/pdf

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Analytical Biochemistry, 59(1), 277–282. https://doi.org/10.1016/0003-2697(74)90034-7.; Singh, R. K., Blossom, B. M., Russo, D. A., Van Oort, B., Croce, R., Jensen, P. E., … Bjerrum, M. J. (2019). Thermal unfolding and refolding of a lytic polysaccharide monooxygenase from: Thermoascus aurantiacus. RSC Advances, 9(51), 29734–29742. https://doi.org/10.1039/c9ra05920b.; Terpe, K. (2006). Overview of bacterial expression systems for heterologous protein production: From molecular and biochemical fundamentals to commercial systems. Applied Microbiology and Biotechnology, 72(2), 211–222. https://doi.org/10.1007/s00253- 006-0465-8.; Vranken, W. F., Boucher, W., Stevens, T. J., Fogh, R. H., Pajon, A., Llinas, M., … Laue, E. D. (2005). The CCPN data model for NMR spectroscopy: development of a software pipeline. Proteins, 59(4), 687–696. https://doi.org/10.1002/prot.20449.; William Studier, F., Rosenberg, A. H., Dunn, J. J., & Dubendorff, J. W. (1990). Use of T7 RNA polymerase to direct expression of cloned genes. Methods in Enzymology, 185(C), 60–89. https://doi.org/10.1016/0076-6879(90)85008-C.; https://repositorio.unal.edu.co/handle/unal/80816; Universidad Nacional de Colombia; Repositorio Institucional Universidad Nacional de Colombia; https:/repositorio.una.edu.co

Verfügbarkeit: https://repositorio.unal.edu.co/handle/unal/80816
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Estudios de RMN del dominio sensor de calcio del intercambiador de Na+ /Ca2+ de Drosophila melanogaster

Autoren: Rodríguez Pineda, Mario Andrés Kopke Salinas, Roberto Espejo Benavides, Blanca Fabiola et al.

Weitere Verfasser: Rodríguez Pineda, Mario Andrés Kopke Salinas, Roberto Espejo Benavides, Blanca Fabiola et al.

Schlagwörter: Simulaciones de Dinámica Molecular, Protein Dynamics, Nuclear Magnetic Resonance Spectroscopy, Intercambiadores Na+ /Ca2+, Molecular Dynamics Simulations, Na+ /Ca2+ Exchangers, Dinámica molecular, 660 - Ingeniería química, Molecular dynamics, Espectroscopia de Resonancia Magnética Nuclear, Dinámica de Proteínas

Dateibeschreibung: xx, 123 páginas; application/pdf

Zugangs-URL: https://repositorio.unal.edu.co/handle/unal/80816

Molecular pattern recognition receptors: approaches from computational chemistry for drug design and innate immunity modulation ; Los receptores para el reconocimiento de patrones moleculares: aportaciones de la química computacional para el diseño de fármacos y la modulación de la inmunidad innata

Autoren: Guzmán Caldentey, Juan Martín Santamaría, Sonsoles

Weitere Verfasser: Guzmán Caldentey, Juan Martín Santamaría, Sonsoles

Schlagwörter: 539.199, 615.1, 004.4, 519.6, Computational chemistry, innate immunity, receptor molecular recognition processes, drug design, lectins, Galectins, DC-SIGN, Toll-like 4 receptor (TLR4), computational techniques, molecular dynamics simulations, conformational analysis, quantum mechanics calculations, molecular modeling, chemistry computational, Química computacional, inmunidad innata, procesos reconocimiento molecular de receptores, diseño de fármacos, lectinas, Galectinas, receptor Toll-like 4 (TLR4), técnicas computacionales, simulaciones de dinámica molecular

Time: 547, 543, 60

Dateibeschreibung: application/pdf

Relation: https://hdl.handle.net/20.500.14352/11106

Verfügbarkeit: https://hdl.handle.net/20.500.14352/11106

Molecular pattern recognition receptors: approaches from computational chemistry for drug design and innate immunity modulation

Autoren: Guzmán Caldentey, Juan Martín Santamaría, Sonsoles Universidad Complutense de Madrid

Weitere Verfasser: Guzmán Caldentey, Juan Martín Santamaría, Sonsoles Universidad Complutense de Madrid

Quelle: Docta Complutense
instname
E-Prints Complutense. Archivo Institucional de la UCM
E-Prints Complutense: Archivo Institucional de la UCM
Universidad Complutense de Madrid

Schlagwörter: Bioquímica, Computational chemistry, lectinas, drug design, Farmacología, Galectins, Química computacional, quantum mechanics calculations, 615.1, química computacional, Cibernética matemática, 519.6, DC-SIGN, chemistry computational, 1207.03 Cibernética, simulaciones de dinámica molecular, procesos reconocimiento molecular de receptores, modelado molecular, análisis conformacional, innate immunity, Biología molecular (Química), receptor molecular recognition processes, Toll-like 4 receptor (TLR4), inmunidad innata, Biología molecular, receptor Toll-like 4 (TLR4), molecular modeling, Galectinas, conformational analysis, Química orgánica, técnicas computacionales, cálculos de mecánica cuántica, 539.199, Bioquímica (Química), molecular dynamics simulations, Bioinformática, 2306 Química Orgánica, lectins, computational techniques, diseño de fármacos, Farmacología (Farmacia), 3209 Farmacología, 004.4, Química orgánica (Química), Biología molecular (Farmacia)

Dateibeschreibung: application/pdf

Zugangs-URL: https://hdl.handle.net/20.500.14352/11106
https://eprints.ucm.es/id/eprint/59781/1/T41886.pdf

Evaluación in Silico del efecto del CU++ sobre el complejo enzimático del Tripanotión del Tripanosoma Cruzi orientado a nuevos métodos de diagnóstico

Autoren: Alvarez Valdivia, Manuel Fernando Galdos Rodríguez, George Adán

Weitere Verfasser: Alvarez Valdivia, Manuel Fernando Galdos Rodríguez, George Adán

Quelle: Universidad Católica de Santa María ; Repositorio de la Universidad Católica de Santa María - UCSM

Schlagwörter: Trypanosoma cruzi, Simulaciones de dinámica molecular, Cobre, Diagnóstico temprano, Tripanotión reductasa, https://purl.org/pe-repo/ocde/ford#3.01.00

Dateibeschreibung: application/pdf

Relation: http://tesis.ucsm.edu.pe/repositorio/handle/UCSM/10770

Verfügbarkeit: http://tesis.ucsm.edu.pe/repositorio/handle/UCSM/10770

Películas de carbono : producción, caracterización y simulación numérica del proceso de depósito ; Carbon thin films: production, characterization and numerical simulation of the deposition method

Autoren: Dall´Asén, Analía G. Halac, Emilia B. Huck, Hugo A.

Weitere Verfasser: Dall´Asén, Analía G. Halac, Emilia B. Huck, Hugo A.

Schlagwörter: FULLERENOS, PELICULAS DELGADAS DE CARBONO, PROPIEDADES ESTRUCTURALES ELECTRICAS Y MECANICAS, ESTABILIDAD TERMICA, SIMULACIONES DE DINAMICA MOLECULAR, FULLERENES, CARBON THIN FILMS, STRUCTURAL ELECTRICAL AND MECHANICAL PROPERTIES, THERMAL STABILITY, MOLECULAR DYNAMICS SIMULATIONS

Dateibeschreibung: application/pdf

Relation: http://hdl.handle.net/20.500.12110/tesis_n3868_DallAsen

Verfügbarkeit: https://hdl.handle.net/20.500.12110/tesis_n3868_DallAsen
https://repositoriouba.sisbi.uba.ar/gsdl/cgi-bin/library.cgi?a=d&c=aextesis&d=tesis_n3868_DallAsen_oai