Maturusi makuru akasimudzira chemistry yakakura muna 2022 Gigantic data seti uye zviridzwa zvakakura zvakabatsira masayendisiti kubata chemistry pachiyero chikuru gore rino.

Maturusi makuru akasimudzira chemistry yakakura muna 2022

Gigantic data seti uye zviridzwa zvakakura zvakabatsira masayendisiti kubata chemistry pachiyero chikuru gore rino.

byAriana Remmel

Chikwereti: Oak Ridge Leadership Computing Facility paORNL

Iyo Frontier supercomputer paOak Ridge National Laboratory ndiyo yekutanga yechizvarwa chitsva chemichina inozobatsira vemakemikari kutora mamolecular simulations akaomarara kupfuura nakare kose.

Masayendisiti akawana zvinhu zvikuru nematurusi akakura zvikuru muna 2022. Vachivakira pamaitiro achangoburwa eungwaru hwekugadzira hune makemikari, vatsvakurudzi vakafambira mberi zvikuru, vachidzidzisa makombiyuta kufanotaura mapuroteni pamwero usina kumboitika.Muna Chikunguru, kambani ine Alphabet DeepMind yakaburitsa dhatabhesi rine zvimiro zveanenge ese anozivikanwa mapuroteni- 200 miriyoni-pamwe nemapuroteni ega ega kubva kune anopfuura mamirioni emarudzi - sezvakafanotaurwa nemuchina wekudzidza algorithm AlphaFold.Zvadaro, munaNovember, kambani ye tech Meta yakaratidza kufambira mberi kwayo muprotein prediction technology neAI algorithm inonziESMFold.Muchidzidzo chepreprint icho chisati chaongororwa nevezera, vaongorori veMeta vakashuma kuti algorithm yavo nyowani haina kururama seAlphaFold asi inokurumidza.Kuwedzera kumhanya kwaireva kuti vaongorori vaigona kufanotaura mazana matanhatu emamiriyoni zvimiro mumavhiki maviri chete (bioRxiv 2022, DOI:10.1101/2022.07.20.500902).

Biologist paYunivhesiti yeWashington (UW) Chikoro cheMishonga chiri kubatsirakuwedzera makomputa 'biochemical kugona kupfuura zvakasikwa templatenemichina yekudzidzisa kupa mapuroteni ebespoke kubva pakutanga.UW's David Baker nechikwata chake vakagadzira chishandiso chitsva cheAI chinogona kugadzira mapuroteni nekudzokorodza nekuvandudza pane zviri nyore zvinokurudzira kana nekuzadza maburi pakati pezvikamu zvakasarudzwa zvechimiro chiripo (Sayenzi2022, DOI:10.1126/science.abn2100)Chikwata ichi zvakare chakatanga chirongwa chitsva, ProteinMPNN, chinogona kutanga kubva kune akagadzirwa 3D maumbirwo nemagungano emapuroteni akawanda uye obva aona kutevedzana kweamino acid inodiwa kuti iite zvakanaka.Sayenzi2022, DOI:10.1126/science.add2187;10.1126/science.add1964)Aya biochemically savvy algorithms anogona kubatsira masayendisiti mukuvaka mapurani emapuroteni ekugadzira anogona kushandiswa muzvinhu zvitsva zvebiomaterials nemishonga.

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

Machine kudzidza algorithyms iri kubatsira masayendisiti kurota mapuroteni matsva ane chaiwo mabasa mupfungwa.

Sezvo zvishuvo zvemakomputa zvemakemikari zvinokura, ndizvo zvakaitawo makomputa anoshandiswa kutevedzera nyika yemamorekuru.PaOak Ridge National Laboratory (ORNL), vezvemakemikari vakawana pekutanga kuona pane imwe yemakomputa ane simba zvikuru akambovakwa.ORNL's exascale supercomputer, Frontier, iri pakati pemichina yekutanga kuverenga inodarika quintillion inoyangarara pasekondi, chikamu checomputational arithmetic.Sipidhi iyoyo yekombiyuta inokurumidza nekanenge katatu kupfuura shasha iri kutonga, komputa huru Fugaku muJapan.Mugore rinotevera, mamwe marabhoritari maviri emunyika anoronga kutanga makombiyuta exascale muUS.Simba remakombuta rinopfuura reaya emazuva-e-e-art emuchina anobvumira vemakemikari kuti vatevedzere akakura masisitimu emamorekuru uye nenguva refu.Iyo data yakaunganidzwa kubva kune iwo mamodheru inogona kubatsira vaongorori kusundidzira miganhu yezvinogoneka mukemikari nekudzikisa mukaha uripo pakati pemaitikiro ari muflask uye chaiwo simulations anoshandiswa kuvatevedzera."Tave panguva yekuti tinogona kutanga kubvunza mibvunzo yekuti chii chisipo kubva munzira dzedu dzedzidziso kana modhi zvingatiswededza pedyo nezviri kutaurwa nekuedza kuti ndezvechokwadi," Theresa Windus, nyanzvi yemakemikari kuIowa. State University uye chirongwa chinotungamira neExascale Computing Project, yakaudza C&EN munaGunyana.Simulations inomhanya pamakomputa akakwira inogona kubatsira machemist kugadzira zvitubu zvemafuta uye kugadzira zvinhu zvitsva zvinogadzirisa mamiriro ekunze.

Munyika yese, muMenlo Park, California, iyo SLAC National Accelerator Laboratory iri kuisasupercool kusimudzira kune Linac Coherent Chiedza Chitubu (LCLS)izvo zvinogona kubvumira makemikari kuti atarise zvakadzika mukati meiyo ultrafast nyika yemaatomu nemaerekitironi.Nzvimbo iyi yakavakirwa pane 3 km linear accelerator, zvikamu zvaro zvakatonhodzwa nemvura helium pasi kusvika pa2 K, kuburitsa rudzi rwekupenya, superfast light source inonzi X-ray free-electron laser (XFEL).Vanamakemikari vakashandisa zviridzwa zvine simba zvezviridzwa kugadzira mafirimu emolecular akavagonesa kuona miriyoni miitiro, senge makemikari bond kugadzira uye photosynthetic enzymes kuenda kushanda."Mune femtosecond flash, unoona maatomu akamira, mabhondi eatomu rimwe chete achityoka," Leora Dresselhaus-Marais, sainzi wezvekushandisa pamwe nekugadzwa kwakabatana paStanford University neSLAC, akaudza C&EN muna Chikunguru.Iko kukwidziridzwa kuLCLS kunobvumirawo masayendisiti kuti aite zvirinani masimba eX-rays apo hutsva hutsva hunowanikwa kutanga kwegore rinouya.

Chikwereti: SLAC National Accelerator Laboratory

SLAC National Accelerator Laboratory's X-ray laser yakavakirwa pane 3 km mutsara accelerator muMenlo Park, California.

Gore rino, masayendisiti akaona zvakare simba rakamirirwa kwenguva refu James Webb Space Telescope (JWST) pakuburitsa pachenakuoma kunzwisisa kwemakemikari echisiko chedu.NASA nevamwe vayo - European Space Agency, Canadian Space Agency, uye Space Telescope Science Institute - vakatoburitsa akawanda emifananidzo, kubva pamifananidzo inopenya yenyeredzi nebulae kusvika kune ekutanga zvigunwe zvemagalaxi ekare.Teresikopu ye infrared yemadhora mabhiriyoni gumi yakashongedzwa nemasutu ezviridzwa zvesainzi zvakagadzirirwa kuongorora zvakadzama nhoroondo yepasi redu.Makumi emakore mukugadzira, JWST yakatopfuura zvinotarisirwa nevainjiniya vayo nekutora mufananidzo wegirazi rinotenderera sezvayakaita makore 4.6 bhiriyoni apfuura, yakazara nemasiginecha eokisijeni, neon, nemamwe maatomu.Masayendisiti akayerawo siginicha yemakore ane utsi nemhute pane exoplanet, ichipa data rinogona kubatsira vanoongorora nyeredzi kutsvaga nyika dzinogona kugarwa kunze kwePasi.