Amathuluzi amakhulu athuthuke kumakhemikhali amakhulu ngo-2022 Amasethi edatha amakhulu nezinsimbi ezinkulu zisize ososayensi babhekane ne-chemistry ngezinga elikhulu kulo nyaka.

Amathuluzi amakhulu athuthuke kumakhemikhali amakhulu ngo-2022

Amasethi edatha amakhulu kanye nezinsimbi ezinkulu zisize ososayensi babhekane ne-chemistry ngezinga elikhulu kulo nyaka.

ngeAriana Remmel

Ikhredithi: Isikhungo se-Oak Ridge Leadership Computing kwa-ORNL

I-Frontier supercomputer e-Oak Ridge National Laboratory ingeyokuqala esizukulwaneni esisha semishini ezosiza osokhemisi bathathe ama-molecular simulations ayinkimbinkimbi kakhulu kunangaphambili.

Ososayensi bathole izinto ezinkulu ngamathuluzi amakhulu ngo-2022. Bezakhela phezu kwethrendi yakamuva yobuhlakani bokwenziwa obunekhono lokusebenzisa amakhemikhali, abacwaningi benze intuthuko enkulu, befundisa amakhompyutha ukubikezela ukwakheka kwamaprotheni ngezinga elingakaze libonwe.NgoJulayi, inkampani ephethwe ngama-Alfabhethi i-DeepMind ishicilele isizindalwazi esiqukethe izakhiwo zecishe wonke amaprotheni aziwayo- 200 million-plus amaprotheni ngamanye avela ezinhlobonhlobo ezingaphezu kwezigidi eziyi-100-njengoba kubikezelwe i-algorithm yokufunda komshini i-AlphaFold.Khona-ke, ngoNovemba, inkampani ye-tech Meta yabonisa inqubekelaphambili yayo kubuchwepheshe bokubikezela amaprotheni nge-algorithm ye-AI ebizwaI-ESMFold.Ocwaningweni lokuphrinta ngaphambilini olungakabuyekezwa ngontanga, abacwaningi be-Meta babike ukuthi i-algorithm yabo entsha ayinembile njenge-AlphaFold kodwa iyashesha.Ukukhuphuka kwejubane kusho ukuthi abacwaningi bangabikezela izakhiwo eziyizigidi ezingama-600 emasontweni ama-2 kuphela (bioRxiv 2022, DOI:10.1101/2022.07.20.500902).

Izazi zebhayoloji e-University of Washington (UW) School of Medicine ziyasizanwebisa amandla ekhompiyutha we-biochemical angaphezu kwesifanekiso semvelongokufundisa imishini ukuphakamisa amaprotheni e-bespoke kusukela ekuqaleni.U-David Baker we-UW nethimba lakhe badale ithuluzi elisha le-AI elingaklama amaprotheni ngokuthuthuka ngokuphindaphindiwe emiyalweni elula noma ngokugcwalisa izikhala phakathi kwezingxenye ezikhethiwe zesakhiwo esikhona.Isayensi2022, DOI:10.1126/science.abn2100).Ithimba liphinde lethula uhlelo olusha, i-ProteinMPNN, engaqala kusukela ekuklanyweni komumo we-3D kanye nokuhlanganisa amayunithi amaprotheni amaningi bese linquma ukulandelana kwe-amino acid edingekayo ukuze kwenziwe ngempumelelo (Isayensi2022, DOI:10.1126/science.add2187;10.1126/science.add1964).Lawa ma-algorithms anolwazi nge-biochemically angasiza ososayensi ekwakheni amapulani amaprotheni okwenziwa angasetshenziswa kuma-biomaterials amasha kanye nemithi.

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

Ama-algorithyms okufunda ngomshini asiza ososayensi baphuphe amaprotheni amasha anemisebenzi ethile engqondweni.

Njengoba izifiso zosokhemisi abasebenzisa ikhompuyutha zikhula, zikhula kanjalo namakhompyutha asetshenziselwa ukulingisa umhlaba wamangqamuzana.E-Oak Ridge National Laboratory (ORNL), osokhemisi bathola umbono wokuqala kwenye yamakhompiyutha amakhulu anamandla kakhulu ake akhiwa.Ikhompuyutha enkulu ye-ORNL, iFrontier, iphakathi kwemishini yokuqala yokubala imisebenzi entantayo engaphezu kwesigidi esiyi-quintillion ngomzuzwana, iyunithi yezibalo zokubala.Lelo jubane lekhompyutha lilingana nelompetha obusayo, i-supercomputer uFugaku eJapane.Ngonyaka olandelayo, amanye amalabhorethri kazwelonke amabili ahlela ukukhipha amakhompiyutha e-exascale e-US.Amandla ekhompiyutha ale mishini yesimanje azovumela osokhemisi ukuthi balingise amasistimu amangqamuzana amakhulu kakhulu kanye nezilinganiso zezikhathi ezinde.Idatha eqoqwe kulawo mamodeli ingasiza abacwaningi basunduze imingcele yalokho okungenzeka kukhemistri ngokunciphisa igebe phakathi kokusabela kweflaski kanye nokulingisa okubonakalayo okusetshenziselwa ukukumodela."Sisesikhathini lapho singaqala khona ukubuza imibuzo mayelana nokuthi yini engekho ezindleleni zethu zethiyori noma amamodeli angasisondeza kulokho ukuhlolwa okusitshela ukuthi kungokoqobo," u-Theresa Windus, usokhemisi wekhompyutha e-Iowa. I-State University kanye nephrojekthi eholayo nge-Exascale Computing Project, itshele i-C&EN ngoSepthemba.Ukulingisa okwenziwa kumakhompyutha asezingeni eliphezulu kungasiza osokhemisi basungule imithombo yamafutha emisha futhi baklame izinto ezintsha ezikwazi ukumelana nesimo sezulu.

Ezweni lonke, eMenlo Park, eCalifornia, kufakwa i-SLAC National Accelerator Laboratoryukuthuthukiswa kwe-supercool ku-Linac Coherent Light Source (LCLS)okungavumela osokhemisi ukuthi balunguze bajule emhlabeni wama-athomu nama-electron.Lesi sikhungo sakhelwe phezu kwe-accelerator engumugqa ongu-3 km, izingxenye zaso ezipholiswe nge-helium ewuketshezi zehle zifike ku-2 K, ukuze kukhiqizwe uhlobo lomthombo wokukhanya ogqame kakhulu obizwa ngokuthi i-X-ray free-electron laser (XFEL).Osokhemisi basebenzise amandla anamandla ala mathuluzi ukuze benze amafilimu amangqamuzana abenze bakwazi ukubuka izinqubo eziningi, njengokwakheka kwamabhondi amakhemikhali nama-enzyme e-photosynthetic azosebenza."Ngokukhanya kwe-femtosecond, ungabona ama-athomu emile, ephuka amabhondi e-athomu eyodwa," u-Leora Dresselhaus-Marais, usosayensi wezinto zokwakha oqokwe ngokuhlanganyela eStanford University nase-SLAC, etshela i-C&EN ngoJulayi.Ukuthuthukiswa kwe-LCLS kuzovumela futhi ososayensi ukuthi bashune kangcono amandla e-X-ray uma amakhono amasha etholakala ekuqaleni konyaka ozayo.

Ikhredithi: I-SLAC National Accelerator Laboratory

Ilaser ye-X-ray ye-SLAC National Accelerator Laboratory yakhelwe ku-accelerator engumugqa ongu-3 km e-Menlo Park, eCalifornia.

Kulo nyaka, ososayensi baphinde babona ukuthi inamandla kangakanani i-James Webb Space Telescope (JWST) osekunesikhathi eside ilindelwe ukuze idaluleubunkimbinkimbi bamakhemikhali bomkhathi wethu.I-NASA kanye nabalingani bayo—i-European Space Agency, i-Canadian Space Agency, kanye ne-Space Telescope Science Institute—sebekhiphe inqwaba yezithombe, kusukela ezithombeni ezikhazimulayo zama-stellar nebula kuya emigxivizo yeminwe eyisisekelo yemithala yasendulo.Isibonakude se-infrared esingu-$10 billion sihlotshiswe ngamathuluzi esayensi aklanyelwe ukuhlola umlando ojulile womkhathi wethu.Emashumini eminyaka kwenziwa, i-JWST isivele ikwedlule okulindelwe onjiniyela bayo ngokuthwebula isithombe somthala ovunguzayo njengoba wawubonakala eminyakeni eyizigidi eziyizinkulungwane ezingama-4.6 edlule, uphelele ngokusayina kwe-spectroscopic ye-oxygen, neon, namanye ama-athomu.Ososayensi baphinde balinganisa amasiginesha amafu ashisayo kanye nenkungu ku-exoplanet, banikeze idatha engasiza izazi zezinkanyezi ukuthi zifune imihlaba okungahlalwa kuyo ngale koMhlaba.