Cov cuab yeej loj tshaj plaws chemistry loj hauv 2022
Cov ntaub ntawv loj heev thiab cov cuab yeej colossal tau pab cov kws tshawb fawb los daws cov chemistry ntawm qhov loj heev xyoo no
los ntawmAriana Remmel
Credit: Oak Ridge Leadership Computing Facility ntawm ORNL
Lub Frontier supercomputer ntawm Oak Ridge National Laboratory yog thawj lub cim tshiab ntawm cov tshuab uas yuav pab cov kws kho mob coj mus rau cov kev sim molecular uas nyuaj dua li yav dhau los.
Cov kws tshawb fawb tau tshawb pom loj nrog cov cuab yeej supersized hauv xyoo 2022. Kev tsim kho tshiab ntawm kev txawj ntse txawj ntse, cov kws tshawb fawb tau ua haujlwm zoo, qhia cov khoos phis tawj los kwv yees cov qauv protein ntawm qhov tsis tau pom dua.Thaum Lub Xya Hli, Alphabet-muaj tuam txhab DeepMind tau luam tawm cov ntaub ntawv uas muaj cov qauv ntawmyuav luag tag nrho cov proteins paub-200 lab-ntxiv rau ib tus neeg cov proteins los ntawm ntau dua 100 lab hom-raws li kev kwv yees los ntawm lub tshuab kawm algorithm AlphaFold.Tom qab ntawd, thaum lub Kaum Ib Hlis, lub tuam txhab thev naus laus zis Meta tau nthuav tawm nws txoj kev nce qib hauv kev kwv yees cov thev naus laus zis nrog AI algorithm hu uaESMFold.Hauv kev tshawb fawb ua ntej uas tseem tsis tau raug tshuaj xyuas, Meta cov kws tshawb fawb tau tshaj tawm tias lawv cov algorithm tshiab tsis raug raws li AlphaFold tab sis sai dua.Qhov nce nrawm txhais tau tias cov kws tshawb fawb tuaj yeem kwv yees 600 lab tus qauv hauv 2 lub lis piam (bioRxiv 2022, DOI:10.1101/2022.07.20.500902 IB).
Biologists ntawm University of Washington (UW) Tsev Kawm Ntawv Kho Mob tau pabnthuav cov computers ' biochemical muaj peev xwm tshaj qhov xwm txheejlos ntawm kev qhia cov cav tov los tawm tswv yim bespoke proteins los ntawm kos.UW's David Baker thiab nws pab neeg tau tsim cov cuab yeej AI tshiab uas tuaj yeem tsim cov proteins los ntawm kev txhim kho cov lus ceeb toom yooj yim lossis los ntawm kev sau cov qhov khoob ntawm qhov chaw xaiv ntawm cov qauv uas twb muaj lawm (Kev tshawb fawb2022, TSI:10.1126/science.abn2100).Pab neeg no kuj tau nthuav tawm ib txoj haujlwm tshiab, ProteinMPNN, uas tuaj yeem pib los ntawm kev tsim 3D cov duab thiab sib dhos ntawm ntau lub subunits protein thiab tom qab ntawd txiav txim siab cov amino acid sequences uas xav tau los ua kom lawv muaj txiaj ntsig (Kev tshawb fawb2022, TSI:10.1126/science.add2187 ib;10.1126/science.add1964).Cov txheej txheem kev paub txog biochemically no tuaj yeem pab cov kws tshawb fawb hauv kev tsim cov qauv tsim rau cov proteins uas tuaj yeem siv rau hauv biomaterials tshiab thiab tshuaj.
Credit: Ian C. Haydon/UW Lub Koom Haum rau Protein Design
Kev kawm tshuab algorithyms pab cov kws tshawb fawb npau suav txog cov proteins tshiab nrog cov haujlwm tshwj xeeb hauv siab.
Raws li kev suav chemists 'ambitions loj hlob, yog li ua cov khoos phis tawj siv los simulate lub ntiaj teb molecular.Ntawm Oak Ridge National Laboratory (ORNL), chemists tau pom thawj zaug ntawm ib qho ntawm cov khoos phis tawj muaj zog tshaj plaws uas tau tsim.ORNL's exascale supercomputer, Frontier, yog cov thawj cov cav tov los xam ntau tshaj 1 quintillion floating hauj lwm ib ob, ib chav tsev ntawm xam zauv zauv.Qhov kev suav ceev ntawd yog kwv yees li peb zaug nrawm dua li tus yeej, supercomputer Fugaku hauv Nyij Pooj.Nyob rau hauv lub xyoo tom ntej, ob lub teb chaws lub chaw soj nstuam npaj yuav nthuav tawm exascale computers hauv Teb Chaws Asmeskas.Lub hwj chim ntawm lub computer outsize ntawm lub xeev-of-the-art machines yuav cia chemists simulate txawm loj molecular systems thiab nyob rau lub sij hawm ntev.Cov ntaub ntawv sau los ntawm cov qauv no tuaj yeem pab cov kws tshawb fawb thawb cov ciam teb ntawm qhov ua tau hauv chemistry los ntawm kev txo qhov sib txawv ntawm cov tshuaj tiv thaiv hauv lub khob haus dej thiab cov kev sim virtual siv los ua qauv rau lawv."Peb nyob rau ntawm qhov chaw uas peb tuaj yeem pib nug cov lus nug tiag tiag txog dab tsi yog qhov uas ploj lawm los ntawm peb txoj kev theoretical lossis cov qauv uas yuav ua rau peb los ze zog rau qhov kev sim qhia peb tias yog qhov tseeb," Theresa Windus, tus kws tshuaj suav ntawm Iowa State University thiab tus thawj coj ua haujlwm nrog Exascale Computing Project, hais rau C&EN thaum lub Cuaj Hli.Simulations khiav ntawm exascale computers tuaj yeem pab chemists tsim cov khoom siv roj tshiab thiab tsim cov khoom siv hluav taws xob tshiab.
Thoob plaws hauv lub tebchaws, hauv Menlo Park, California, SLAC National Accelerator Laboratory tab tom txhim khoKev hloov kho supercool rau Linac Coherent Light Source (LCLS)uas tuaj yeem tso cai rau cov kws kho mob kom sib sib zog nqus mus rau hauv lub ntiaj teb ultrafast ntawm atoms thiab electrons.Lub chaw yog tsim los ntawm 3 km linear accelerator, qhov chaw uas tau txias nrog kua helium mus rau 2 K, los tsim ib hom superbright, superfast light source hu ua X-ray dawb-electron laser (XFEL).Chemists tau siv cov cuab yeej 'muaj zog pulses los ua cov yeeb yaj kiab molecular uas tau ua rau lawv saib cov txheej txheem ntau yam, xws li cov khoom siv tshuaj lom neeg tsim thiab cov enzymes photosynthetic mus ua haujlwm."Nyob rau hauv femtosecond flash, koj tuaj yeem pom cov atoms nyob twj ywm, ib qho atomic bonds tawg," Leora Dresselhaus-Marais, tus kws tshawb fawb cov ntaub ntawv nrog kev teem caij sib koom ntawm Stanford University thiab SLAC, hais rau C&EN thaum Lub Xya Hli.Qhov kev hloov kho tshiab rau LCLS tseem yuav tso cai rau cov kws tshawb fawb los kho kom zoo dua lub zog ntawm X-rays thaum lub peev xwm tshiab tau muaj nyob rau xyoo tom ntej.
Credit: SLAC National Accelerator Laboratory
SLAC National Accelerator Laboratory X-ray laser yog tsim los ntawm 3 km linear accelerator hauv Menlo Park, California.
Xyoo no, cov kws tshawb fawb kuj pom tias muaj zog npaum li cas ntawm James Webb Space Telescope (JWST) uas tau tos ntev heev tuaj yeem ua rau nthuav tawm.tshuaj complexity ntawm peb ntug.NASA thiab nws cov koom tes - European Space Agency, Canadian Space Agency, thiab Space Telescope Science Institute - twb tau tso tawm ntau cov duab, los ntawm dazzling portraits ntawm stellar nebulae mus rau elemental ntiv tes ntawm ancient galaxies.Lub $10 billion infrared telescope yog decked tawm nrog suites ntawm scientific cov cuab yeej tsim los tshawb txog keeb kwm tob ntawm peb lub ntiaj teb.Ntau xyoo hauv kev tsim, JWST tau ua tiav qhov kev cia siab ntawm nws cov engineers los ntawm snapping duab ntawm lub galaxy whirling raws li nws tshwm sim 4.6 billion xyoo dhau los, ua tiav nrog spectroscopic kos npe ntawm oxygen, neon, thiab lwm yam atoms.Cov kws tshawb fawb kuj tau ntsuas cov npe ntawm cov huab cua sov thiab kub hnyiab ntawm lub exoplanet, muab cov ntaub ntawv uas tuaj yeem pab cov kws tshawb fawb astrobiologist tshawb nrhiav lub ntiaj teb uas muaj peev xwm nyob tau dhau lub ntiaj teb.
Post lub sij hawm: Feb-07-2023