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\BOOKMARK [0][-]{chapter.1}{Docking}{}% 1
\BOOKMARK [1][-]{section.1.1}{Preparaci\363n de los ficheros}{chapter.1}% 2
\BOOKMARK [2][-]{subsection.1.1.1}{La prote\355na}{section.1.1}% 3
\BOOKMARK [3][-]{subsubsection.1.1.1.1}{Limpieza de la prote\355na}{subsection.1.1.1}% 4
\BOOKMARK [2][-]{subsection.1.1.2}{Protonaci\363n de la prote\355na sin depender del pH}{section.1.1}% 5
\BOOKMARK [2][-]{subsection.1.1.3}{El ligando}{section.1.1}% 6
\BOOKMARK [1][-]{section.1.2}{AutoDock Vina}{chapter.1}% 7
\BOOKMARK [0][-]{chapter.2}{Din\341mica Molecular \(MD\)}{}% 8
\BOOKMARK [1][-]{section.2.1}{Preparaci\363n de los ficheros}{chapter.2}% 9
\BOOKMARK [2][-]{subsection.2.1.1}{Preparaci\363n del pdb de la prote\355na}{section.2.1}% 10
\BOOKMARK [3][-]{subsubsection.2.1.1.1}{Preparaci\363n previa del pdb}{subsection.2.1.1}% 11
\BOOKMARK [3][-]{subsubsection.2.1.1.2}{Estado de protonaci\363n de la prote\355na}{subsection.2.1.1}% 12
\BOOKMARK [3][-]{subsubsection.2.1.1.3}{Formatado del pdb}{subsection.2.1.1}% 13
\BOOKMARK [2][-]{subsection.2.1.2}{Preparaci\363n del centro activo}{section.2.1}% 14
\BOOKMARK [3][-]{subsubsection.2.1.2.1}{Creaci\363n de los ficheros para cada residuo}{subsection.2.1.2}% 15
\BOOKMARK [3][-]{subsubsection.2.1.2.2}{Parametrizaci\363n del centro activo}{subsection.2.1.2}% 16
\BOOKMARK [2][-]{subsection.2.1.3}{Creaci\363n del fichero de par\341metros y topolog\355a y de las coordenadas de entrada y solvataci\363n y neutralizaci\363n del sistema}{section.2.1}% 17
\BOOKMARK [3][-]{subsubsection.2.1.3.1}{Modificaci\363n del .pdb}{subsection.2.1.3}% 18
\BOOKMARK [3][-]{subsubsection.2.1.3.2}{Creaci\363n del script de tLEaP}{subsection.2.1.3}% 19
\BOOKMARK [1][-]{section.2.2}{C\341lculo de la din\341mica}{chapter.2}% 20
\BOOKMARK [2][-]{subsection.2.2.1}{Como enviar el c\341lculo}{section.2.2}% 21
\BOOKMARK [3][-]{subsubsection.2.2.1.1}{Los programas de c\341lculo: pmemd.cuda y sander}{subsection.2.2.1}% 22
\BOOKMARK [3][-]{subsubsection.2.2.1.2}{Enviar el c\341lculo a Slar}{subsection.2.2.1}% 23
\BOOKMARK [3][-]{subsubsection.2.2.1.3}{Como enviar el c\341lculo en local}{subsection.2.2.1}% 24
\BOOKMARK [2][-]{subsection.2.2.2}{Creaci\363n de los archivos de configuraci\363n}{section.2.2}% 25
\BOOKMARK [3][-]{subsubsection.2.2.2.1}{C\341lculo de minimizaci\363n MM}{subsection.2.2.2}% 26
\BOOKMARK [3][-]{subsubsection.2.2.2.2}{C\341lculo de heating}{subsection.2.2.2}% 27
\BOOKMARK [3][-]{subsubsection.2.2.2.3}{C\341lculo de equilibraci\363n de la densidad o equilibraci\363n NPT}{subsection.2.2.2}% 28
\BOOKMARK [3][-]{subsubsection.2.2.2.4}{C\341lculo de la equilibraci\363n}{subsection.2.2.2}% 29
\BOOKMARK [3][-]{subsubsection.2.2.2.5}{C\341lculo de la producci\363n}{subsection.2.2.2}% 30
\BOOKMARK [1][-]{section.2.3}{An\341lisis de los resultados}{chapter.2}% 31
\BOOKMARK [2][-]{subsection.2.3.1}{Cpptraj}{section.2.3}% 32
\BOOKMARK [3][-]{subsubsection.2.3.1.1}{Unificaci\363n de las trayectorias parciales}{subsection.2.3.1}% 33
\BOOKMARK [3][-]{subsubsection.2.3.1.2}{C\341lculo del RMSD}{subsection.2.3.1}% 34