| ²é¿´: 1722 | »Ø¸´: 10 | |||
| µ±Ç°Ö÷ÌâÒѾ´æµµ¡£ | |||
| µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû | |||
xingyun5182ͳæ (³õÈëÎÄ̳)
|
[½»Á÷]
[ÇóÖú]Autodock¶Ô½Ó½á¹ûReference RMSD¹ý´óÔõô°ì£¿
|
||
|
Autodock¶Ô½ÓºóµÄ½á¹ûÏÔʾref rmsdÖµºÜ´ó£¬¶¼ÔÚ10×óÓÒ¡£ ÎÒûÓÐsybyl£¬Òò´ËligandµÄpdbÎļþÊÇÓÃÏÂÔØµÄ¸´ºÏÎïpdbÎļþÖеÄÅäÌ岿·ÖÓÃд×ְ叴֯ճÌù×ö³ÉµÄ¡£LigandºÍMacroMoleculeµÄÏà¶ÔλÖÃÓëÔ¸´ºÏÎïpdbÖÐÏà¶ÔλÖÃÊÇÏàͬµÄ¡£ AutodockµÄFAQsÀï˵ÔÚDPFÖпÉÒÔspecify the "rmsref" command£¬µ«ÎÒÔÚÓÃADT´´½¨DPFÎļþµÄʱºò²¢Ã»ÓÐÕÒµ½Õâ¸öÑ¡ÏÇëÎÊÕâ¸öÃüÁîÓ¦¸ÃÈçºÎÉè¶¨ÄØ£¿ ÕâÊÇFAQsÖеÄÔÎÄ£º I get very high Reference RMSD values in my DLG (docking log file); what went wrong? The "Reference RMSD" values that are printed in the "RMSD TABLE" in the DLG are computed from the coordinates of either the input ligand (PDBQ or PDBQT) file specified by the "move" command in the DPF, if you did not include the "rmsref" command in your DPF; or the ligand (PDBQ or PDBQT) file you specified in the "rmsref" command in the DPF. If you do not specify the "rmsref" command, and the ligand input coordinates happen to be translated far from the receptor, you will appear to get high Reference RMSD values. _Don't Panic!_ This is normal, and you don't need to worry about these high values. You may want to check that the input ligand coordinates are far from the crystallographically observed binding position in active site, by reading in the input ligand and the receptor in ADT. We usually use the "rmsref" DPF-command to specify the x-ray crystallographic coordinates of a known binding mode taken from a complex PDB structure. This can be a useful way of checking if your redocking is successful, if the Reference RMSD values are less than 2-3 Å from the crystal structure position of the ligand. лл¸÷λָµã¡£ |
» ²ÂÄãϲ»¶
¹þ¶û±õ¹¤Òµ´óѧ£¨ÉîÛÚ£©ÂÌÉ«»¯Ñ§ÍŶÓÕÐÊÕ2026ÄêÇï¼¾Èëѧ²©Ê¿Éú
ÒѾÓÐ11È˻ظ´
°Ä´óÀûÑÇÀ¥Ê¿À¼¿Æ¼¼´óѧPhD²©Ê¿½±Ñ§½ð
ÒѾÓÐ0È˻ظ´
ÎïÀí»¯Ñ§ÂÛÎÄÈóÉ«/·ÒëÔõôÊÕ·Ñ?
ÒѾÓÐ237È˻ظ´
¡¾211²©Ê¿ÕÐÉú¡¿»·¾³»¯Ñ§¡¢µØÑ§¡¢¶¾Àí·½Ïò£¬Éó¤ÎÛȾÎïÇ¨ÒÆ×ª»¯½µ½â¡¢¼ÆËãÄ£ÄâÕßÓÅÏÈ
ÒѾÓÐ17È˻ظ´
ÇóÖúÈçºÎÀûÓÃvasp¼ÆËã´Å¹â¿Ë¶ûЧӦ
ÒѾÓÐ1È˻ظ´
070300×Ü·Ö298Çóµ÷¼Á
ÒѾÓÐ2È˻ظ´
Ò»Ö¾Ô¸ÏÃÃÅ´óѧ»¯Ñ§Ñ§Ë¶307Çóµ÷¼Á
ÒѾÓÐ13È˻ظ´
ÀíÂÛÓë¼ÆË㻯ѧ·½Ïòµ÷¼Á¡ª¡ª³õÊÔ388·Ö£¨Êýѧ144£©
ÒѾÓÐ1È˻ظ´
˶ʿÑо¿Éúµ÷¼Á
ÒѾÓÐ0È˻ظ´
Ͷ¸åÆÚ¿¯ÇóÖú
ÒѾÓÐ1È˻ظ´
½Î÷ʦ´ó»¯Ñ§¹¤³ÌѧԺµ÷¼Á½ñÍí0µã¿ª·Å£¡ ȱ¶î100¸ö£¬Ëٳ壡
ÒѾÓÐ0È˻ظ´
xingyun5182
ͳæ (³õÈëÎÄ̳)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 123.5
- Ìû×Ó: 35
- ÔÚÏß: 3Сʱ
- ³æºÅ: 579546
- ×¢²á: 2008-07-11
9Â¥2008-07-17 10:39:07
xxffliu
ͳæ (СÓÐÃûÆø)
- Ó¦Öú: 2 (Ó×¶ùÔ°)
- ½ð±Ò: 246.3
- É¢½ð: 17
- Ìû×Ó: 124
- ÔÚÏß: 139Сʱ
- ³æºÅ: 277211
- ×¢²á: 2006-09-06
- רҵ: ÉúÎïÐÅϢѧ
¡ï
suntao1982(½ð±Ò+1,VIP+0):ллÄ㣡
suntao1982(½ð±Ò+1,VIP+0):ллÄ㣡
| rmsref²ÎÊý¿ÉÒÔÈÃÄãÖ¸¶¨¾§Ìå½á¹¹µÄÅäÌåÎļþ×÷Ϊ¼ÆËãrmsdµÄ²Î¿¼¡£¾ßÌåÔÚDocking->Docking Run ParametersÀï¿ÉÒÔÉèÖᣠ|
2Â¥2008-07-14 18:48:09
xingyun5182
ͳæ (³õÈëÎÄ̳)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 123.5
- Ìû×Ó: 35
- ÔÚÏß: 3Сʱ
- ³æºÅ: 579546
- ×¢²á: 2008-07-11
3Â¥2008-07-14 20:12:42
weishenme
½ð³æ (СÓÐÃûÆø)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 981.3
- Ìû×Ó: 128
- ÔÚÏß: 52.6Сʱ
- ³æºÅ: 45892
- ×¢²á: 2004-05-15
- ÐÔ±ð: GG
- רҵ: ÉúÎï´ó·Ö×ӽṹÓ빦ÄÜ
¡ï
zzgyb(½ð±Ò+1,VIP+0):ллÄãµÄ²ÎÓ룬»¶ÓÔٴιâÁÙ¼ÆËãÄ£Äâ°æ£¡
zzgyb(½ð±Ò+1,VIP+0):ллÄãµÄ²ÎÓ룬»¶ÓÔٴιâÁÙ¼ÆËãÄ£Äâ°æ£¡
| ¸´ºÏÎïÖÐÅäÌåÈ¥µôÁËÂ𣿠|
4Â¥2008-07-15 06:01:35














»Ø¸´´ËÂ¥