Autodock¶Ô½ÓøºÍ²úÎbinding energy¼«µÍ£¬¿ÉÐÅô
ÐÂÊÖÉÏ·£¬¸Õ¸ã¶®autodock²Ù×÷£¬µ«ÊÇÐí¶à²ÎÊý»¹²»Ì«Á˽⡣ÈçÌ⣬¶Ô½Ó²úÎï1ºóbinding energyµÍ´ï -290000£¬½áºÏµãºÍÎÄÏ×±¨µÀµÄ²»Ì«Ò»Ñù£¬ÕâÑù¿ÉÐÅô£¿¶ÔÓ¦µÄµ×ÎïÊÇ -7.31*e^13
²úÎï2¶Ô½Ó£¬binding energy ÊÇ6.9, ¶ÔÓ¦µÄµ×ÎïÊÇ -6.1
¶øÇÒ£¬Ê¹ÓÃGenetic Algorithm ÒÅ´«Ëã·¨£¬²ÎÊýMaximun Number of evals ¸ÄΪ500000£¬Autodock²Ù×÷Ò»´Î¿ÉÄÜû½á¹û£¬µ«ÊǶà´ò¿ªdlgÎļþ¼¸´Î£¬¾Í»á¶à½á¹û£¬Õý³£Ã´£¿-290000Õâ¸ö Ä£Ðͼ´Ê¹µÚ4-5´Î´ò¿ªdlgÎļþ£¬²Å³öÏֵġ£
Clusterºó£¬Ó¦¸ÃÑ¡Ôñbinding energy×îµÍµÄÄ£ÐÍ»¹ÊÇ ·á¶È¸ü¸ßµÄÄ£ÐÍ£¿
QQ½Øͼ20171011162600.png
QQ½Øͼ20171011162659.png ·µ»ØСľ³æ²é¿´¸ü¶à
½ñÈÕÈÈÌû
Çó´óÉñ³öû°¡~~~
¶Ô½ÓµÄ´ò·Ö½á¹û£¨±ÈÈçautodockµÄbinding energy£©ÊDz»¿ÉÐŵÄ
ÄÇÔõôѡÄØ¡£¡£¡£
Ê×ÏÈÑ¡¸öºÃÈí¼þ£¬autodockËäÈ»ÓõıȽ϶࣬µ«¾«¶ÈÒ»°ã£¬Æä¸Ä½ø°ævinaÓ¦¸ÃºÃһЩ¡£Èí¼þ¸ø³öµÄÅÅÐò¿É×÷²Î¿¼£¬µ«²»Ò»¶¨¶Ô¡£
ÌôºÃµÄ¶Ô½Ó½á¹ûÊÇÐèÒª¾ÑéµÄ¡£·ñÔò£¬¾ÍÖ»ÄܶàÑ¡¼¸¸ö¶Ô½Ó½á¹ûÁË£¬ÆäÖÐÓÐÕýÈ·½áºÏģʽµÄ¸ÅÂʾʹóЩÁË¡£
лл°
£¬