Lisebelisoa tse kholo li hatetse pele k'hemistri e kholo ka 2022
Lisebelisoa tse kholo tsa data le lisebelisoa tse kholo li thusitse bo-ramahlale ho sebetsana le k'hemistri ka tekanyo e kholo selemong sena.
kaAriana Remmel
Credit: Oak Ridge Leadership Computing Facility ho ORNL
Frontier supercomputer e Oak Ridge National Laboratory ke ea pele molokong o mocha oa mechini e tla thusa litsebi tsa k'hemistri ho nka lipapiso tsa limolek'hule tse rarahaneng ho feta leha e le neng pele.
Bo-rasaense ba ile ba sibolla lintho tse khōlō ka lithulusi tse khōlō ka ho fetisisa ka 2022. Ha ba itšetlehile ka mokhoa oa morao-rao oa bohlale ba maiketsetso bo nang le bokhoni ba lik’hemik’hale, bafuputsi ba ile ba hatela pele haholo, ba ruta lik’homphieutha ho bolela esale pele ka sebōpeho sa liprotheine ka tekanyo eo ho seng e kileng ea e-ba teng.Ka Phupu, k'hamphani e nang le Alfabeta ea DeepMind e ile ea phatlalatsa polokelo ea litaba e nang le meaho eahoo e ka bang liprotheine tsohle tse tsebahalang- limilione tse 200-hammoho le liprotheine tse tsoang ho mefuta e fetang limilione tse 100 - joalo ka ha ho boletsoe esale pele ke algorithm ea ho ithuta ka mochini AlphaFold.Joale, ka November, k'hamphani ea theknoloji ea Meta e bontšitse tsoelo-pele ea eona ho theknoloji ea protheine ea ho bolela esale pele ka algorithm ea AI e bitsoangESMFold.Phuputsong e entsoeng esale pele e e-s'o hlahlojoe ke lithaka, bafuputsi ba Meta ba tlaleha hore algorithm ea bona e ncha ha e nepahale joaloka AlphaFold empa e potlakile.Lebelo le ntseng le eketseha le ne le bolela hore bafuputsi ba ka bolela esale pele meaho e limilione tse 600 ka libeke tse 2 feela (bioRxiv 2022, DOI:10.1101/2022.07.20.500902).
Litsebi tsa baeloji Sekolong sa Bongaka sa Univesithi ea Washington (UW) lia thusaeketsa bokhoni ba lik'homphieutha tsa biochemical ho feta thempleite ea tlhahoka ho ruta mechini ho etsa tlhahiso ea liprotheine tsa bespoke ho tloha qalong.David Baker oa UW le sehlopha sa hae ba thehile sesebelisoa se secha sa AI se ka qapang liprotheine ka ho ntlafatsa khafetsa ka likhothaletso tse bonolo kapa ka ho tlatsa likheo lipakeng tsa likarolo tse khethiloeng tsa sebopeho se seng se le teng.Saense2022, DOI:10.1126/science.abn2100).Sehlopha se boetse se qaqisitse lenaneo le lecha, ProteinMPNN, le ka qalang ho tsoa ho libopeho tse hlophisitsoeng tsa 3D le likopano tsa liprotheine tse ngata, ebe li fumana tatelano ea amino acid e hlokahalang ho li etsa hantle.Saense2022, DOI:10.1126/science.add2187;10.1126/science.add1964).Li-algorithms tsena tsa biochemically savvy li ka thusa bo-ramahlale ho aha lipolane tsa liprotheine tsa maiketsetso tse ka sebelisoang linthong tse ncha tsa biomaterials le meriana.
Mokitlane: Ian C. Haydon/UW Institute for Protein Design
Li-algorithyms tsa ho ithuta ka mochini li thusa bo-ramahlale ho lora liprotheine tse ncha tse nang le mesebetsi e itseng kelellong.
Ha litabatabelo tsa litsebi tsa k'hemik'hale li ntse li hōla, le lik'homphieutha tse sebelisoang ho etsisa lefatše la limolek'hule li ntse li eketseha.Ho Oak Ridge National Laboratory (ORNL), litsebi tsa k'hemistri li ile tsa bona ka lekhetlo la pele ho e 'ngoe ea lik'homphieutha tse matla ka ho fetisisa tse kileng tsa etsoa.Khomphutha ea maemo a holimo ea ORNL, Frontier, ke e 'ngoe ea mechini ea pele e lekanyang tšebetso e fetang quintillion e phaphametseng ka motsotsoana, e leng yuniti ea lipalo tsa computational.Lebelo leo la k'homphieutha le ka feta ka makhetlo a mararo ho feta 'mampoli ea busang, k'homphieutha e khōlō ea Fugaku ea Japane.Selemong se tlang, lilaboratori tse ling tse peli tsa naha li rera ho hlahisa likhomphutha tsa khale US.Matla a maholo a k'homphieutha a mechine ena ea morao-rao a tla lumella litsebi tsa k'hemik'hale hore li etsise litsamaiso tse khōloanyane tsa limolek'hule le ka nako e telele.Lintlha tse bokelletsoeng ho tsoa mefuteng eo li ka thusa bafuputsi ho sutumelletsa meeli ea se ka khonehang k'hemistri ka ho fokotsa lekhalo lipakeng tsa karabelo ka botlolong le lipapiso tse sebelisoang ho li etsa mohlala."Re nakong eo re ka qalang ho botsa lipotso mabapi le hore na ke eng e haellang mekhoeng kapa mehlala ea rona e ka re atametsang ho seo teko e re bolellang hore ke 'nete," Theresa Windus, setsebi sa k'hemistri sa Iowa. Univesithi ea Naha le projeke e etellang pele ka Exascale Computing Project, e bolelletse C&EN ka Loetse.Lipapiso tse sebelisoang lik'homphieutheng tsa maemo a holimo li ka thusa litsebi tsa k'hemistri ho qapa mehloli e mecha ea mafura le ho qapa lisebelisoa tse ncha tse mamellang boemo ba leholimo.
Naheng ka bophara, Menlo Park, California, SLAC National Accelerator Laboratory ea kenyalintlafatso tsa supercool ho Linac Coherent Light Source (LCLS)e neng e ka lumella litsebi tsa k'hemistri ho nyarela ka botebo lefatšeng la liathomo le lielektrone.Mohaho ona o hahiloe holim'a 3 km linear accelerator, eo likarolo tsa eona li pholileng ka helium ea metsi ho ea ho 2 K, ho hlahisa mofuta oa mohloli oa leseli o khanyang ka ho fetisisa o bitsoang X-ray free-electron laser (XFEL).Litsebi tsa k'hemistri li sebelisitse matla a liletsa tsena ho etsa libaesekopo tsa limolek'hule tse li nolofalelitseng ho shebella mekhoa e mengata, e kang ho etsa li-chemical bond le li-enzyme tsa photosynthetic tse tla sebetsa."Ka lebone la femtosecond, u ka bona liathomo li eme, li ntse li robeha litlamo tsa athomo tse le 'ngoe," Leora Dresselhaus-Marais, rasaense oa thepa ea nang le kopano e kopaneng Univesithing ea Stanford le SLAC, o bolelletse C&EN ka Phupu.Lintlafatso tsa LCLS le tsona li tla lumella bo-ramahlale ho ntlafatsa matla a X-ray ha bokhoni bo bocha bo fumaneha mathoasong a selemo se tlang.
Mokitlane: SLAC National Accelerator Laboratory
SLAC National Accelerator Laboratory Laser ea X-ray e hahiloe holim'a lebelo la mola oa 3 km Menlo Park, California.
Selemong sena, bo-ramahlale ba bone hore na James Webb Space Telescope (JWST) eo e neng e le khale e letetsoe e ka ba matla hakae ho senolaho rarahana ha lik'hemik'hale bokahohleng ba rōna.NASA le balekane ba eona - European Space Agency, Canadian Space Agency, le Space Telescope Science Institute - ba se ba lokolotse litšoantšo tse ngata, ho tloha litšoantšong tse makatsang tsa linaleli tsa linaleli ho isa ho menoana ea mantlha ea lihlopha tsa linaleli tsa khale.Thelesekoupo ea infrared ea $10 billion e khabisitsoe ka lisutu tsa lisebelisoa tsa mahlale tse etselitsoeng ho hlahloba nalane e tebileng ea bokahohle ba rona.Mashome a lilemo a ntse a etsoa, JWST e se e ntlafalitse litebello tsa baenjiniere ba eona ka ho nka setšoantšo sa sehlopha sa linaleli se loebehlanang joalo ka ha se ne se hlaha lilemong tse libilione tse 4.6 tse fetileng, se felletseng ka mesaeno e hlakileng ea oksijene, neon le liathomo tse ling.Bo-rasaense ba boetse ba lekanya lisaeno tsa maru a mouoane le moholi ho exoplanet, ba fana ka lintlha tse ka thusang litsebi tsa bolepi ba linaleli ho batla mafatše a ka phelang ho feta Lefatše.
Nako ea poso: Feb-07-2023