{"id":92482,"date":"2018-03-11T10:11:28","date_gmt":"2018-03-11T10:11:28","guid":{"rendered":"https:\/\/www.deberes.net\/tesis\/sin-categoria\/conformational-properties-of-constrained-proline-analogues-and-their-application-in-nanobiology\/"},"modified":"2018-03-11T10:11:28","modified_gmt":"2018-03-11T10:11:28","slug":"conformational-properties-of-constrained-proline-analogues-and-their-application-in-nanobiology","status":"publish","type":"post","link":"https:\/\/www.deberes.net\/tesis\/bioquimica\/conformational-properties-of-constrained-proline-analogues-and-their-application-in-nanobiology\/","title":{"rendered":"Conformational properties of constrained proline analogues and their application in nanobiology"},"content":{"rendered":"<h2>Tesis doctoral de <strong> Alejandra Flores Ortega <\/strong><\/h2>\n<p>This thesis is composed of two parts:    we have used different computer simulation techniques to investigate the impact of different chemical  modifications on the conformational preferences of proline and to examine the application of  conformationally constrained proline analogues in nanobiology.      specifically, the first part shows the conformational study of proline derivatives that were obtained by  introducing one or more double bonds in the pyrrolidine ring, by replacing the \u00c2\u00bf-hydrogen atom by an  alkyl group or by incorporating a polar substituent at the \u00edY- or \u00c2\u00bf-position of the pyrrolidine ring. These  conformational investigations were performed using quantum mechanical calculations at the dft  (density functional theory) levels. Furthermore, the influence of the solvent on the preferences of the  different proline derivatives was examined using the polarizable continuum model (pcm).    the  second part of the work consists on the design of a constrained proline derive able to protect a  tumor-homing peptide from the attack of proteases but retaining, or even enhancing, its intrinsic  biological activity.  For this purpose, the bioactive conformation of the tumor-homing peptide was  determined and characterized using a computational strategy based on the combination of simulated  annealing combined with molecular dynamics. After this, the designed proline was derivative was  introduced in the biological peptide using a targeted replacement strategy. The efficiency of the  synthetic derivative was examined in silico using classical force-field simulations.<\/p>\n<p>&nbsp;<\/p>\n<h3>Datos acad\u00e9micos de la tesis doctoral \u00ab<strong>Conformational properties of constrained proline analogues and their application in nanobiology<\/strong>\u00ab<\/h3>\n<ul>\n<li><strong>T\u00edtulo de la tesis:<\/strong>\u00a0 Conformational properties of constrained proline analogues and their application in nanobiology <\/li>\n<li><strong>Autor:<\/strong>\u00a0 Alejandra Flores Ortega <\/li>\n<li><strong>Universidad:<\/strong>\u00a0 Polit\u00e9cnica de catalunya<\/li>\n<li><strong>Fecha de lectura de la tesis:<\/strong>\u00a0 26\/03\/2009<\/li>\n<\/ul>\n<p>&nbsp;<\/p>\n<h3>Direcci\u00f3n y tribunal<\/h3>\n<ul>\n<li><strong>Director de la tesis<\/strong>\n<ul>\n<li>Carlos Enrique Alem\u00e1n Llans\u00f3<\/li>\n<\/ul>\n<\/li>\n<li><strong>Tribunal<\/strong>\n<ul>\n<li>Presidente del tribunal: Juan  Jes\u00fas Perez gonzalez <\/li>\n<li>eric Perp\u00e9te (vocal)<\/li>\n<li>Carlos Cativiela mar\u00edn (vocal)<\/li>\n<li>david Curco cantarell (vocal)<\/li>\n<\/ul>\n<\/li>\n<\/ul>\n<p>&nbsp;<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Tesis doctoral de Alejandra Flores Ortega This thesis is composed of two parts: we have used different computer simulation techniques 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