Izixhobo ezinkulu ziqhubele phambili kwikhemistri enkulu ngo-2022
Iiseti zedatha ezinkulu kunye nezixhobo ezinkulu zincede izazinzulu ukuba zijongane nekhemistri ngomlinganiselo omkhulu kulo nyaka
nguUAriana Remmel
Ityala: I-Oak Ridge Leadership Computing Facility e-ORNL
Ikhompyutha enkulu yaseFrontier kwiLabhoratri yeSizwe yaseOak Ridge yeyokuqala kwisizukulwana esitsha soomatshini abaya kunceda iingcali zekhemistri ukuba zithathe iimodeli zemolekyuli ezintsonkothileyo kunangaphambili.
Izazinzulu zenze uvumbululo olukhulu ngezixhobo ezinkulu ngo-2022. Besakha phezu kwendlela yakutshanje yobukrelekrele bokwenziwa obukwaziyo ukusebenzisa iikhemikhali, abaphandi benze inkqubela enkulu, befundisa iikhompyutha ukuqikelela izakhiwo zeproteni ngomlinganiselo ongazange ubonwe ngaphambili. NgoJulayi, inkampani ephethwe yiAlphabet iDeepMind yapapasha isiseko sedatha esinezakhiwo zephantse zonke iiproteni ezaziwayo—iiproteni ezizizigidi ezingama-200 nangaphezulu ezivela kwiintlobo ezingaphezu kwezigidi ezili-100—njengoko kwaxelwa kwangaphambili yi-algorithm yokufunda komatshini i-AlphaFold. Emva koko, ngoNovemba, inkampani yetekhnoloji i-Meta yabonisa inkqubela yayo kubuchwepheshe bokuqikelela iiproteni nge-algorithm ye-AI ebizwa ngokuba yiI-ESMFold. Kwisifundo sangaphambi kokuprintwa esingakhange sihlolwe ngontanga, abaphandi beMeta baxele ukuba i-algorithm yabo entsha ayichanekanga njenge-AlphaFold kodwa ikhawuleza. Isantya esonyukileyo sithetha ukuba abaphandi banokuqikelela izakhiwo ezingama-600 ezigidi kwiiveki ezi-2 kuphela (bioRxiv 2022, DOI:10.1101/2022.07.20.500902).
Iingcali zebhayoloji kwiYunivesithi yaseWashington (UW) School of Medicine ziyancedaukwandisa amandla eekhemikhali zekhompyutha ngaphaya kwethempleyithi yendalongokufundisa oomatshini ukuba bacebise iiproteni ezenziwe ngokwezifiso kwasekuqaleni. UDavid Baker we-UW kunye neqela lakhe benze isixhobo esitsha se-AI esinokuyila iiproteni ngokuphucula rhoqo kwimiyalelo elula okanye ngokuzalisa izikhewu phakathi kweendawo ezikhethiweyo zesakhiwo esikhoyo (Isayensi2022, DOI:10.1126/science.abn2100). Iqela likwaqalise inkqubo entsha, iProteinMPNN, enokuqala kwiimo ze-3D eziyilwe kunye neendibano zeeyunithi ezininzi zeprotheyini ize emva koko ichonge ulandelelwano lwe-amino acid olufunekayo ukuze lwenziwe ngokufanelekileyo (Isayensi2022, DOI:10.1126/science.add2187;10.1126/science.add1964Ezi algorithms zinobuchule bebhayoloji zinokunceda izazinzulu ekwakheni iiplani zeeproteni zokwenziwa ezingasetyenziswa kwi-biomaterials ezintsha kunye namayeza.
Ityala: Ian C. Haydon/UW Institute for Protein Design
Ii-algorithms zokufunda koomatshini zinceda izazinzulu ukuba ziphuphe iiproteni ezintsha zicinga ngemisebenzi ethile.
Njengoko amabhongo eengcali zeekhemikhali zokubala ekhula, neekhompyutha ezisetyenziselwa ukulinganisa ihlabathi leemolekyuli ziyakhula. Kwi-Oak Ridge National Laboratory (ORNL), iingcali zeekhemistri zibone okokuqala enye yezona khompyutha zinamandla kakhulu ezakha zakhiwa.Ikhompyutha enkulu ye-ORNL exascale, iFrontier, iphakathi koomatshini bokuqala ukubala imisebenzi engaphezulu kwe-1 quintillion floating operations ngomzuzwana, iyunithi yezibalo zokubala. Eso santya sokubala sikhawuleza ngokuphindwe kathathu kunentshatsheli elawulayo, i-supercomputer Fugaku eJapan. Kunyaka olandelayo, ezinye iilabhoratri ezimbini zelizwe ziceba ukuqala iikhompyutha ze-exascale e-US. Amandla eekhompyutha angaphezu kwala matshini asemgangathweni aya kuvumela iikhemistri ukuba zilinganise iinkqubo ezinkulu zeemolekyuli nakwixesha elide. Idatha eqokelelwe kwezo modeli inokunceda abaphandi ukuba batyhale imida yoko kunokwenzeka kwikhemistri ngokunciphisa umsantsa phakathi kweempendulo kwiflaski kunye neemodeli ezibonakalayo ezisetyenziselwa ukuzilinganisa. “Sikwindawo apho sinokuqala ukubuza imibuzo malunga nokuba yintoni na engekhoyo kwiindlela zethu zethiyori okanye iimodeli ezinokusisondeza kwinto esixelelwa yivavanyo ukuba iyinyani,” uTheresa Windus, ikhemistri yokubala kwiYunivesithi yase-Iowa State kunye nenkokeli yeprojekthi kwi-Exascale Computing Project, uxelele i-C&EN ngoSeptemba. Iimodeli ezisetyenziswa kwiikhompyutha ze-exascale zinokunceda iingcali zekhemistri ukuba zivelise imithombo emitsha yamafutha kwaye ziyile izinto ezintsha ezikwaziyo ukumelana nemozulu.
Kwilizwe liphela, eMenlo Park, eCalifornia, kufakwa iSLAC National Accelerator Laboratoryuphuculo oluphezulu kakhulu kwiLinac Coherent Light Source (LCLS)oko kunokuvumela iingcali zekhemistri ukuba zijonge nzulu kwihlabathi elikhawulezayo lee-athomu kunye nee-elektroni. Esi sakhiwo sakhiwe kwi-accelerator ethe tyaba eyi-3 km, iindawo zazo ezipholiswe yi-helium engamanzi ukuya kwi-2 K, ukuvelisa uhlobo lomthombo wokukhanya oqinileyo nokhawulezayo obizwa ngokuba yi-X-ray free-electron laser (XFEL). Iingcali zekhemistri zisebenzise iipulses ezinamandla zezixhobo ukwenza iimuvi zemolekyuli eziye zabenza bakwazi ukubukela iinkqubo ezininzi, ezinje ngokwakhiwa kweebhondi zeekhemikhali kunye nee-enzymes ze-photosynthetic eziza kusebenza. “Ngexesha elifutshane, ungabona ii-athomu zimi, iibhondi ze-athomu enye ziqhekeka,” uLeora Dresselhaus-Marais, isazinzulu sezinto ezidityanisiweyo kwiYunivesithi yaseStanford kunye ne-SLAC, uxelele i-C&EN ngoJulayi. Ukuphuculwa kwe-LCLS kuya kuvumela izazinzulu ukuba zilungise ngcono amandla ee-X-ray xa amandla amatsha efumaneka ekuqaleni konyaka ozayo.
Ityala: I-SLAC National Accelerator Laboratory
I-laser ye-X-ray ye-SLAC National Accelerator Laboratory yakhiwe kwi-accelerator ethe tyaba eyi-3 km eMenlo Park, eCalifornia.
Kulo nyaka, izazinzulu zikwabone indlela enamandla ngayo iJames Webb Space Telescope (JWST) ekudala ilindelwe ekutyhileniubunzima beekhemikhali kwindalo yonke yethu. I-NASA kunye namaqabane ayo—i-European Space Agency, i-Canadian Space Agency, kunye ne-Space Telescope Science Institute—sele ikhuphe imifanekiso emininzi, ukusuka kwimifanekiso eqaqambileyo yeenkwenkwezi ezineenkwenkwezi ukuya kwiminwe yeminwe yamandulo. I-telescope ye-infrared ye-$10 yeebhiliyoni ihonjiswe ngezixhobo zesayensi ezenzelwe ukuhlola imbali enzulu yendalo yonke. Kwiminyaka emininzi yokwenziwa, i-JWST sele iphumelele kakhulu kulindelo lweenjineli zayo ngokuthatha umfanekiso we-galaxy ejikelezayo njengoko yayibonakala kwiminyaka eyi-4.6 yeebhiliyoni eyadlulayo, igcwele iimpawu ze-spectroscopic ze-oxygen, neon, kunye nezinye ii-athomu. Izazinzulu zikwalinganise iimpawu zamafu anomphunga kunye nomswakama kwi-exoplanet, zibonelela ngedatha enokunceda iingcali ze-astrobiologists ukukhangela ihlabathi elinokuhlalwa ngaphaya koMhlaba.
Ixesha lokuthumela: Feb-07-2023