Kudzipangira tokha kwa maselo
--mankhwala obiriwira a m'malire opanda kusweka ndi kulumikizidwanso
Mfundo yaikulu ya kudzipangira mamolekyulu:
1. Chikoka chonga - kuyendetsa zinthu zofanana kuti zisonkhane ndikukonzedwa, ndi zinthu zokhala ndi makhalidwe ogwirizana kuti zikoke wina ndi mnzake.
2. Mphamvu yotsika kwambiri—kuyenda kwa zinthu ndi machitidwe a mamolekyu zimakhala zokhazikika kwambiri. Ndi njira yoti magulu a mamolekyu azikonzedwa m'mapangidwe apamwamba.
Kapangidwe ka mamolekyulu pakati pa mamolekyulu kangathandize kwambiri ntchito ya zamoyo:
1. Molekyu iliyonse ili ndi kapangidwe kake kapadera komanso magwiridwe antchito ake, ndipo n'kovuta kukwaniritsa mgwirizano ndi chithandizo cholondola kutengera kusakaniza kwaulere pamlingo wopangira.
2. Palinso mamolekyu ambiri omwe ali ndi ntchito yabwino kwambiri ya zamoyo zomwe zachepetsa kwambiri kuyamwa ndi kugwiritsa ntchito kwawo chifukwa cha makhalidwe awo oipa.
3. Mankhwala achikhalidwe aku China ndi ofunika kwambiri kwa "mfumu, nduna ndi othandizira", osati kwa anthu ambiri, koma ndi abwino kwambiri.
Kusintha kwa kapangidwe ka Supramolecular ndi njira yowunikira bwino:
1. Kuwunika kwapamwamba kothandizidwa ndi kompyuta kuti muwone mwachangu zinthu zoyenera kuchokera ku Cambridge Crystal Data Center.
2. Gwiritsani ntchito chiphunzitso cha density functional kuti muphunzire kapangidwe ka supramolecular ndi makhalidwe a assembly omwe amatsimikiziridwa ndi mphamvu zapakati pa mamolekyulu, ndikupeza mtundu wa supramolecular womwe ndi njira yopangira.
3. Pofufuza momwe zinthu zilili komanso zovuta zake, kapangidwe ka supramolecular kanakonzedwa bwino.
4. Kuwerengera katundu wosiyanasiyana wa ma supramolecule, kuphatikizapo katundu wamagetsi, kuwala ndi thermodynamic.
5. Kuwerengera katundu wa ma spectral monga ma molecular spectrum ndi mphamvu spectrum.
6. Kudzera mu ukadaulo wa ma molecular docking, malo olumikizirana pakati pa zinthu zopangira supramolecular ndi mapuloteni ofunikira amaloseredwa, ndipo njira yolumikizirana pakati pa mamolekyu imafotokozedwa mozama.