²é¿´: 171  |  »Ø¸´: 1
µ±Ç°Ö÷ÌâÒѾ­´æµµ¡£

ÖíÒ²ÄÜ·É

ľ³æ (СÓÐÃûÆø)

[½»Á÷] ÇóÖúÎïÀí»¯Ñ§¶¯Á¦Ñ§ÎÊÌâ

³æÓÑÃǺãº
    ±¾ÈËÏÖÔÚÓöµ½Ò»¸öÎÊÌ⣬¼´Òª´ÓÀíÂÛ¼ÆËãÒ»¸ö·´Ó¦µÄ¶¯Á¦Ñ§·½ÃæµÄÎÊÌ⣬²»ÖªµÀ´ÓºÎÈëÊÖ£¬ÏÖÏò¹ã´ó³æÓÑÃÇÇë½Ì£¡£¡Ð»Ð»´Í½Ì£¡
»Ø¸´´ËÂ¥
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

yuxiaolin

½ð³æ (СÓÐÃûÆø)

for gas phase, use Gaussion 03
for solution phase, use charmm

The idea is : first give a difination of reaction coordination; calculate energy for each coordinate using QM or QM/MM. Then, get the pontential curve, figure out transition state, comparing with expriemenal data
2Â¥2008-05-23 13:46:15
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ ÖíÒ²ÄÜ·É µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] »úеר˶299Çóµ÷¼ÁÖÁ²ÄÁÏ +3 kkcoco25 2026-03-16 4/200 2026-03-21 03:52 by JourneyLucky
[¿¼ÑÐ] 070300»¯Ñ§319Çóµ÷¼Á +7 ½õÀð0909 2026-03-17 7/350 2026-03-21 03:46 by JourneyLucky
[¿¼ÑÐ] 08¹¤¿Æ 320×Ü·Ö Çóµ÷¼Á +6 À滨çóÍí·ç 2026-03-17 6/300 2026-03-21 03:40 by JourneyLucky
[¿¼ÑÐ] 301Çóµ÷¼Á +10 yyÒªÉϰ¶Ñ½ 2026-03-17 10/500 2026-03-21 03:14 by JourneyLucky
[¿¼ÑÐ] Ò»Ö¾Ô¸ÖØÇì´óѧ085700×ÊÔ´Óë»·¾³×¨Ë¶£¬×Ü·Ö308Çóµ÷¼Á +3 īīĮ 2026-03-18 3/150 2026-03-21 00:39 by JourneyLucky
[¿¼ÑÐ] Ò»Ö¾Ô¸Î÷ÄϽ»´ó£¬Çóµ÷¼Á +5 ²Ä»¯ÖðÃÎÈË 2026-03-18 5/250 2026-03-21 00:26 by JourneyLucky
[¿¼ÑÐ] 274Çóµ÷¼Á +10 S.H1 2026-03-18 10/500 2026-03-20 23:51 by JourneyLucky
[¿¼ÑÐ] 324Çóµ÷¼Á +5 luckyѽѽѽѼ 2026-03-20 5/250 2026-03-20 22:30 by ´ÙÌì³É
[¿¼ÑÐ] 288Çóµ÷¼Á +16 ÓÚº£º£º£º£ 2026-03-19 16/800 2026-03-20 22:28 by JourneyLucky
[¿¼ÑÐ] 317Çóµ÷¼Á +5 Éê×ÓÉêÉê 2026-03-19 9/450 2026-03-20 22:26 by JourneyLucky
[¿¼ÑÐ] ÉúÎïѧµ÷¼ÁÕÐÈË£¡£¡£¡ +3 ɽº£Ììá° 2026-03-17 4/200 2026-03-19 21:34 by ÔõôÊÍ»³
[¿¼ÑÐ] ±¾¿ÆÖ£ÖÝ´óѧÎïÀíѧԺ£¬Ò»Ö¾Ô¸»ª¿Æ070200ѧ˶£¬346Çóµ÷¼Á +4 ÎÒ²»ÊÇÒ»¸ù´Ð 2026-03-18 4/200 2026-03-19 09:11 by ¸¡ÔÆ166
[¿¼ÑÐ] ¡¾Í¬¼ÃÈí¼þ¡¿Èí¼þ£¨085405£©¿¼ÑÐÇóµ÷¼Á +3 2026eternal 2026-03-18 3/150 2026-03-18 19:09 by ²«»÷518
[¿¼ÑÐ] 304Çóµ÷¼Á +12 СÐÜjoy 2026-03-14 13/650 2026-03-18 12:34 by Linda Hu
[¿¼ÑÐ] 0703»¯Ñ§336·ÖÇóµ÷¼Á +6 zbzihdhd 2026-03-15 7/350 2026-03-18 09:53 by zhukairuo
[¿¼ÑÐ] 334Çóµ÷¼Á +3 Ö¾´æ¸ßÔ¶ÒâÔÚ»úÐ 2026-03-16 3/150 2026-03-18 08:34 by lm4875102
[¿¼²©] 26²©Ê¿ÉêÇë +3 1042136743 2026-03-17 3/150 2026-03-17 23:30 by ÇáËɲ»ÉÙËæ
[¿¼ÑÐ] Ò»Ö¾Ô¸ÄϾ©´óѧ£¬080500²ÄÁÏ¿ÆÑ§Ó빤³Ì£¬µ÷¼Á +4 Jy? 2026-03-16 4/200 2026-03-17 11:02 by gaoqiong
[¿¼ÑÐ] ¶«ÄÏ´óѧ364Çóµ÷¼Á +5 JasonYuiui 2026-03-15 5/250 2026-03-16 21:28 by ľ¹Ï¸à
[¿¼ÑÐ] Ò»Ö¾Ô¸¹þ¹¤´ó²ÄÁÏ324·ÖÇóµ÷¼Á +5 ãÆÐñ¶« 2026-03-14 5/250 2026-03-14 14:53 by ľ¹Ï¸à
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û