Molecular self-assembly
--a frontier ntsuab chemistry yam tsis muaj daim ntawv cog lus tawg thiab kev sib txuas
Lub hauv paus ntsiab lus ntawm molecular self-assembly:
1. Zoo li nyiam nyiam - tsav cov khoom zoo sib xws los sib sau ua ke thiab sib koom ua ke, thiab cov khoom siv nrog cov khoom sib txuas kom nyiam ib leeg.
2. Lub zog qis tshaj plaws - qhov teeb meem ntawm kev txav mus los thiab kev coj tus cwj pwm molecular yuav zoo li lub xeev ruaj khov tshaj plaws. Nws yog ib txoj hauv kev rau cov pab pawg molecular los npaj rau hauv cov txheej txheem siab heev.
Molecular self-assembly-designability, CP qauv ntawm molecules tuaj yeem txhim kho kev ua haujlwm lom neeg:
1. Txhua lub molecule muaj nws cov qauv tshwj xeeb thiab kev ua haujlwm zoo, thiab nws yog qhov nyuaj rau kev ua tiav kev sib koom ua ke thiab kev kho kom meej raws li kev sib xyaw dawb ntawm cov qauv tsim.
2. Tseem muaj ntau cov molecules uas muaj kev ua haujlwm lom neeg zoo heev uas tau txwv tsis pub lawv nqus thiab siv vim lawv cov yam ntxwv tsis zoo.
3. Cov active tshuaj ntawm tsoos suav tshuaj yog heev tshwj xeeb tshaj yog hais txog "tus huab tais, Ministers thiab pab", es tsis yog ib tug hodgepodge ntawm qhov ntau qhov zoo.
Supramolecular qauv hloov kho thiab optimization tsom xam txheej txheem qauv:
1. Kev tshuaj ntsuam xyuas lub computer-pab tau zoo rau kev tshuaj xyuas sai ntawm cov khoom tsim nyog los ntawm Cambridge Crystal Data Center.
2. Siv kev ua haujlwm nrawm rau txoj kev kawm cov qauv supramolecular thiab txiav txim siab tias hom supramolecular yog qhov tsim qauv.
3. Los ntawm kev txheeb xyuas cov kev mob tshwm sim thiab qhov nyuaj, cov qauv supramolecular tau ua kom zoo dua.
4. Kev suav ntawm ntau yam khoom ntawm supramolecules, suav nrog cov khoom siv hluav taws xob, kho qhov muag thiab thermodynamic.
5. Kev suav cov khoom spectral xws li molecular spectrum thiab lub zog spectrum.
6.Los ntawm molecular docking thev naus laus zis, qhov chaw sib cuam tshuam ntawm supramolecular raw cov ntaub ntawv thiab lub hom phiaj cov protein tau kwv yees, thiab kev sib cuam tshuam ntawm cov molecules tau piav qhia hauv qhov tob.