Amathuluzi amakhulu athuthukise ikhemistri enkulu ngo-2022 Amasethi edatha amakhulu kanye namathuluzi amakhulu asize ososayensi ukubhekana nekhemistri ngezinga elikhulu kulo nyaka

Amathuluzi amakhulu athuthukise ikhemistri enkulu ngo-2022

Amasethi edatha amakhulu kanye namathuluzi amakhulu asize ososayensi ukubhekana nekhemistri ngezinga elikhulu kulo nyaka

nguU-Ariana Remmel

Isikweletu: Isikhungo Sekhompyutha Sobuholi Base-Oak Ridge e-ORNL

Ikhompyutha enkulu yaseFrontier e-Oak Ridge National Laboratory ingowokuqala esizukulwaneni esisha semishini ezosiza osokhemisi ukuthi bathathe ukulingisa kwama-molecule okuyinkimbinkimbi kakhulu kunanini ngaphambili.

Ososayensi bathole izinto ezinkulu ngamathuluzi amakhulu ngo-2022. Ngokwakhela phezu komkhuba wamuva wobuhlakani bokwenziwa obunekhono lamakhemikhali, abacwaningi benze intuthuko enkulu, befundisa amakhompyutha ukubikezela izakhiwo zamaprotheni ngezinga elingakaze libonwe. NgoJulayi, inkampani ephethwe yi-Alphabet i-DeepMind yashicilela isizindalwazi esiqukethe izakhiwo ze-cishe wonke amaprotheni aziwayo—amaprotheni angaphezu kwezigidi ezingu-200 avela ezinhlotsheni ezingaphezu kwezigidi eziyi-100—njengoba kwabikezelwa yi-algorithm yokufunda komshini i-AlphaFold. Kwabe sekuthi ngoNovemba, inkampani yezobuchwepheshe i-Meta yabonisa intuthuko yayo kubuchwepheshe bokubikezela amaprotheni nge-algorithm ye-AI ebizwa ngokuthiI-ESMFold. Esifundweni sangaphambi kokunyatheliswa esingakabuyekezwa ngontanga, abacwaningi be-Meta babike ukuthi i-algorithm yabo entsha ayinembile njenge-AlphaFold kodwa ishesha kakhulu. Isivinini esikhuphukile sisho ukuthi abacwaningi bangabikezela izakhiwo eziyizigidi ezingu-600 emavikini ama-2 kuphela (bioRxiv 2022, DOI:10.1101/2022.07.20.500902).

Izazi zezinto eziphilayo e-University of Washington (UW) School of Medicine ziyasizaukwandisa amakhono e-biochemical amakhompyutha ngale kwethempulethi yemvelongokufundisa imishini ukuphakamisa amaprotheni enziwe ngokwezifiso kusukela ekuqaleni. UDavid Baker we-UW kanye nethimba lakhe badale ithuluzi elisha le-AI elingaklama amaprotheni ngokuthuthukisa ngokuphindaphindiwe ngezeluleko ezilula noma ngokugcwalisa izikhala phakathi kwezingxenye ezikhethiwe zesakhiwo esikhona (Isayensi2022, DOI:10.1126/science.abn2100). Ithimba liphinde laqala uhlelo olusha, i-ProteinMPNN, olungaqala ngezimo ze-3D eziklanyiwe kanye nokuhlanganiswa kwama-subunit amaningi amaprotheni bese lunquma ukulandelana kwama-amino acid adingekayo ukuze kwenziwe kahle (Isayensi2022, DOI:10.1126/science.add2187;10.1126/science.add1964). Lawa ma-algorithms anolwazi ngamakhemikhali angasiza ososayensi ekwakheni amapulani amaprotheni okwenziwa angasetshenziswa ezintweni ezintsha ze-biomaterial kanye nemithi.

Ikhredithi: Ian C. Haydon/UW Institute for Protein Design

Ama-algorithm okufunda komshini asiza ososayensi ukuba baphuphe amaprotheni amasha becabanga ngemisebenzi ethile.

Njengoba izifiso zamakhemikhali ekhompyutha zikhula, namakhompyutha asetshenziswa ukulingisa umhlaba wama-molecule nawo ayakhula. E-Oak Ridge National Laboratory (ORNL), amakhemikhali athole ithuba lokuqala lokubona enye yamakhompyutha amakhulu anamandla kakhulu ake akhiwa.Ikhompyutha enkulu ye-exascale ye-ORNL, i-Frontier, iphakathi kwemishini yokuqala ukubala imisebenzi engaphezu kwe-1 quintillion floating operation ngomzuzwana, iyunithi yezibalo zokubala. Leso sivinini sokubala sishesha ngokuphindwe kathathu kuneqhawe elibusayo, i-supercomputer Fugaku eJapane. Ngonyaka olandelayo, amanye amalabhorethri amabili kazwelonke ahlela ukuqala amakhompyutha e-exascale e-US. Amandla ekhompyutha amakhulu ale mishini yesimanje azovumela osokhemisi ukuthi balingise izinhlelo ezinkulu zama-molecule kanye nezikhathi ezinde. Idatha eqoqwe kulawo mamodeli ingasiza abacwaningi ukuthi basunduze imingcele yalokho okungenzeka kukhemistri ngokunciphisa igebe phakathi kokusabela ebhodleleni kanye nokulingisa okubonakalayo okusetshenziselwa ukumodela. "Siseqophelweni lapho singaqala khona ukubuza imibuzo mayelana nokuthi yini engekho ezindleleni zethu zethiyori noma amamodeli angasisondeza kulokho ukuhlolwa okusitshela ukuthi kuyiqiniso," kusho uTheresa Windus, isazi sekhemistri sokubala e-Iowa State University kanye nomholi wephrojekthi ne-Exascale Computing Project, etshela i-C&EN ngoSepthemba. Ukulingisa okusebenza kumakhompyutha e-exascale kungasiza osokhemisi ukuthi basungule imithombo emisha kaphethiloli futhi baklame izinto ezintsha ezikwazi ukumelana nesimo sezulu.

Kuwo wonke izwe, eMenlo Park, eCalifornia, kufakwa i-SLAC National Accelerator Laboratoryukuthuthukiswa kwe-supercool ku-Linac Coherent Light Source (LCLS)lokho kungavumela osokhemisi ukuthi babheke ngokujulile ezweni elisheshayo lama-athomu nama-electron. Lesi sikhungo sakhiwe nge-accelerator eqondile engamakhilomitha ama-3, izingxenye zayo ezipholiswe nge-helium ewuketshezi efinyelela ku-2 K, ukukhiqiza uhlobo lomthombo wokukhanya oqondile, osheshayo obizwa ngokuthi i-X-ray free-electron laser (XFEL). Osokhemisi basebenzise ama-pulse anamandla alezi zinsimbi ukwenza ama-movie ama-molecule abavumele ukuthi babukele izinqubo eziningi, njengokwakheka kwezibopho zamakhemikhali kanye nama-enzyme e-photosynthetic azosebenza. “Ngesikhathi esifushane, ungabona ama-athomu emi, izibopho ze-athomu eyodwa ziphuka,” kusho uLeora Dresselhaus-Marais, usosayensi wezinto zokwakha onemihlangano ehlangene eStanford University nase-SLAC, etshela i-C&EN ngoJulayi. Ukuthuthukiswa kwe-LCLS kuzophinde kuvumele ososayensi ukuthi balungise kangcono amandla e-X-ray lapho amakhono amasha etholakala ekuqaleni konyaka ozayo.

Isikweletu: I-SLAC National Accelerator Laboratory

I-laser ye-X-ray ye-SLAC National Accelerator Laboratory yakhiwe phezu kwe-accelerator eqondile engamakhilomitha amathathu eMenlo Park, eCalifornia.

Kulo nyaka, ososayensi baphinde babona ukuthi i-James Webb Space Telescope (JWST) ebilokhu ilindelwe isikhathi eside ingaba namandla kangakanani ekudaluleni i-ubunkimbinkimbi bamakhemikhali bendawo yonke yethu. I-NASA kanye nabalingani bayo—i-European Space Agency, i-Canadian Space Agency, kanye ne-Space Telescope Science Institute—sebekhiphe izithombe eziningi, kusukela ezithombeni ezinhle zezinkanyezi ezinde kuya ezinyaweni zeminwe yasendulo. I-telescope ye-infrared engu-$10 billion ihlotshiswe ngezinsimbi zesayensi ezenzelwe ukuhlola umlando ojulile wendawo yonke. Emashumini eminyaka isenziwa, i-JWST isivele idlule okulindelwe onjiniyela bayo ngokuthatha isithombe somthala ojikelezayo njengoba wawubonakala eminyakeni eyizigidigidi ezingu-4.6 edlule, ugcwele izimpawu ze-oxygen, i-neon, kanye nezinye ama-athomu. Ososayensi baphinde balinganisa izimpawu zamafu anomswakama kanye nomswakama eplanethini engaphandle, benikeza idatha engasiza izazi zezinkanyezi ukuthi zifune imihlaba engase ihlalwe ngaphandle koMhlaba.