000108642 001__ 108642
000108642 005__ 20211216104750.0
000108642 037__ $$aTAZ-TFM-2021-618
000108642 041__ $$aeng
000108642 1001_ $$aLópez Martínez, Daniel Eduardo
000108642 24200 $$aFine Tuning Protein Stability and Unfolding Kinetics Analyses from Molecular Dynamics Simulations
000108642 24500 $$aRefinando el análisis de estabilidad y cinético del desplegamiento de proteínas a partir de simulaciones de dinámica molecular
000108642 260__ $$aZaragoza$$bUniversidad de Zaragoza$$c2021
000108642 506__ $$aby-nc-sa$$bCreative Commons$$c3.0$$uhttp://creativecommons.org/licenses/by-nc-sa/3.0/
000108642 520__ $$aIn the present study, a method for detecting protein unfolding events and evaluating protein stability and kinetics from relaxation Molecular Dynamics (rMD) simulations has been fine tuned. In particular, a 2D root mean square deviation (RMSD)-based clustering was performed on trajectories generated by rMD simulations for the protein α3D under a broad range of temperatures and two different force fields: CHARMM27 and AMBER99SB-disp. The half-life of unfolding was measured from the clustering plots and its value was used to compute the conformational stability of the protein extrapolated at 298 K by means of an empirical model previously developed by the research group. Ladder- and ramp-based temperature scanning simulations were also explored to assess the optimum simulation approach in terms of computational resources, accuracy, and adequacy for the kind of protein stability and unfolding kinetics analyses here envisioned. Furthermore, the performance (accuracy and reliability) of the above-mentioned force fields was assessed in estimating protein stability.<br /><br />
000108642 521__ $$aMáster Universitario en Biotecnología Cuantitativa
000108642 540__ $$aDerechos regulados por licencia Creative Commons
000108642 700__ $$aGalano Frutos, Juan José$$edir.
000108642 700__ $$aSancho Sanz, Javier$$edir.
000108642 7102_ $$aUniversidad de Zaragoza$$b $$c
000108642 8560_ $$f834949@unizar.es
000108642 8564_ $$s1868762$$uhttps://zaguan.unizar.es/record/108642/files/TAZ-TFM-2021-618.pdf$$yMemoria (eng)
000108642 8564_ $$s3607732$$uhttps://zaguan.unizar.es/record/108642/files/TAZ-TFM-2021-618_ANE.pdf$$yAnexos (eng)
000108642 909CO $$ooai:zaguan.unizar.es:108642$$pdriver$$ptrabajos-fin-master
000108642 950__ $$a
000108642 951__ $$adeposita:2021-12-16
000108642 980__ $$aTAZ$$bTFM$$cCIEN
000108642 999__ $$a20210628223259.CREATION_DATE