Zvishandiso zvikuru zvakasimudzira kemikari huru muna 2022
Seti huru dzedata uye zvishandiso zvakakura zvakabatsira masayendisiti kugadzirisa chemistry pamwero mukuru gore rino
naAriana Remmel
Chikwereti: Oak Ridge Leadership Computing Facility kuORNL
Komputa huru yeFrontier kuOak Ridge National Laboratory ndiyo yekutanga yechizvarwa chitsva chemichina ichabatsira vanoongorora makemikari kutora masimulation emamorekuru akaomarara kupfuura kare.
Masayendisiti akawana zvinhu zvikuru achishandisa maturusi makuru muna 2022. Vachivakira pamaitiro azvino ehungwaru hwekugadzira hune hunyanzvi hwemakemikari, vaongorori vakaita kufambira mberi kukuru, vachidzidzisa makomputa kufanotaura maumbirwo emapuroteni padanho risati ramboonekwa. Muna Chikunguru, kambani yeAlphabet inonzi DeepMind yakaburitsa database ine maumbirwo emapuroteni anenge ese anozivikanwa—Mapuroteni anopfuura mamiriyoni mazana maviri kubva kumarudzi anopfuura mamiriyoni zana—sezvakafanotaurwa nealgorithm yekudzidza kwemuchina AlphaFold. Zvadaro, muna Mbudzi, kambani yetekinoroji Meta yakaratidza kufambira mberi kwayo muhunyanzvi hwekufanotaura mapuroteni nealgorithm yeAI inonziESMFold. Muchidzidzo chepakutanga chisina kuongororwa nevezera, vaongorori veMeta vakataura kuti algorithm yavo itsva haina kururama seAlphaFold asi inokurumidza. Kumhanya kwakawedzerwa kwakareva kuti vaongorori vaigona kufanotaura maumbirwo emamiriyoni mazana matanhatu mumavhiki maviri chete (bioRxiv 2022, DOI:10.1101/2022.07.20.500902).
Nyanzvi dzezvehupenyu paYunivhesiti yeWashington (UW) School of Medicine dziri kubatsirakuwedzera kugona kwemakombiyuta kuita biochemical kupfuura template yezvisikwanekudzidzisa michina kuti ipe mapuroteni akagadzirwa kubva pakutanga. David Baker weUW nechikwata chake vakagadzira chishandiso chitsva cheAI chinogona kugadzira mapuroteni nekuvandudza kakawanda pane zviri nyore kana nekuzadza mipata iri pakati pezvikamu zvakasarudzwa zvechimiro chiripo (Sainzi2022, DOI:10.1126/science.abn2100Chikwata ichi chakatangawo chirongwa chitsva, ProteinMPNN, chinogona kutanga kubva pamaumbirwo akagadzirwa e3D uye magungano emapuroteni akawanda uye chobva chaona maamino acid sequences anodiwa kuti aigadzirwe zvinobudirira (Sainzi2022, DOI:10.1126/sainzi.add2187;10.1126/sainzi.add1964). Aya maalgorithms ane ruzivo rwemakemikari anogona kubatsira masayendisiti mukuvaka mapurani emapuroteni ekugadzira anogona kushandiswa muzvinhu zvitsva zvehupenyu nemishonga.
Chikwereti: Ian C. Haydon/UW Institute for Protein Design
Maitiro ekudzidza kwemuchina ari kubatsira masayendisiti kurota mapuroteni matsva achifunga nezvemabasa chaiwo.
Sezvo zvinangwa zvevanoongorora macomputer zvichikura, makombiyuta anoshandiswa kutevedzera nyika yemamorekuru anowedzerawo kukura. PaOak Ridge National Laboratory (ORNL), vanoongorora machemical vakaona kekutanga imwe yemacomputer ane simba kupfuura mamwe ese akambogadzirwa.Komputa huru yeOrNL inonzi Frontier,, iri pakati pemichina yekutanga kuverenga mashandiro anodarika 1 quintillion floating operations pasekondi, unit ye computational arithmetic. Kumhanya ikoko kwekombuta kunokurumidza kanenge katatu kupfuura shasha iri kutonga, supercomputer Fugaku muJapan. Mugore rinouya, mamwe ma laboratori maviri enyika anoronga kutanga makombuta e exascale muUS. Simba remakombuta rakakura kupfuura aya macomputer emazuva ano richabvumira ma chemistry kutevedzera mamorekuru akakura uye pa timescales refu. Data rakaunganidzwa kubva kumamodheru iwayo rinogona kubatsira vaongorori kusundira miganhu yezvinogona kuitika mukemistri nekuderedza musiyano uripo pakati pema reactions muflask nema virtual simulations anoshandiswa kuatevedzera. "Tasvika panguva yatinogona kutanga kubvunza mibvunzo nezvechii chiri kushaikwa kubva munzira dzedu dzedzidziso kana mamodheru angatiswededza pedyo nezviri kutaurwa nekuyedza kuti ndezvechokwadi," Theresa Windus, nyanzvi yekombuta paIowa State University uye mutungamiriri wepurojekiti neExascale Computing Project, akaudza C&EN munaGunyana. Kutevedzera zvinhu zvinoitwa pamakombiyuta eexascale kunogona kubatsira vanogadzira mishonga kugadzira mafuta matsva uye kugadzira zvinhu zvitsva zvinotsungirira mamiriro ekunze.
Munyika yese, muMenlo Park, California, SLAC National Accelerator Laboratory iri kuiswaKuvandudzwa kwe supercool kuenda kuLinac Coherent Light Source (LCLS)izvo zvinogona kubvumidza ma chemicals kuti vatarise zvakadzama munyika ye ultrafast yemaatomu nema electron. Nzvimbo iyi yakavakwa pa 3 km linear accelerator, zvikamu zvayo zvinotonhodzwa ne liquid helium kusvika 2 K, kugadzira rudzi rwe superbright, superfast light source inonzi X-ray free-electron laser (XFEL). Ma chemicals akashandisa ma pulses ane simba emidziyo iyi kugadzira ma molecular movies akavabatsira kuona maitiro akawanda, akadai se chemical bonds forming uye photosynthetic enzymes zvichizoshanda. "Munguva pfupi, unogona kuona maatomu akamira, single atomic bonds ichityoka," Leora Dresselhaus-Marais, nyanzvi yezvekushandisa ine musangano wepamwe chete paStanford University neSLAC, akaudza C&EN muna Chikunguru. Kuvandudzwa kweLCLS kuchabvumirawo masayendisiti kugadzirisa zviri nani simba reX-rays kana kugona kutsva kwavapo kutanga kwegore rinouya.
Chikwereti: SLAC National Accelerator Laboratory
Laser yeSLAC National Accelerator Laboratory yakavakirwa pamutsetse we3 km linear accelerator muMenlo Park, California.
Gore rino, masayendisiti akaonawo kuti James Webb Space Telescope (JWST) yagara yakamirirwa kwenguva refu inogona kuva nesimba rakadini pakuratidza pachenakuomarara kwemakemikoro epasi reduNASA nevamwe vayo—European Space Agency, Canadian Space Agency, neSpace Telescope Science Institute—vakatoburitsa mifananidzo yakawanda, kubva pamifananidzo inoyevedza yenyeredzi nebulae kusvika kuminwe yezvikamu zvemagalaxy ekare. Teresikopu ye infrared inosvika mabhiriyoni gumi emadhora yakashongedzwa nemidziyo yesainzi yakagadzirirwa kuongorora nhoroondo yakadzama yemuchadenga wedu. Makumi emakore ari kugadzirwa, JWST yatove yakapfuura zvaitarisirwa nemainjiniya ayo nekutora mufananidzo wegiraxy inotenderera sezvayakaonekwa makore mabhiriyoni 4.6 apfuura, yakazara nezviratidzo zve oxygen, neon, uye mamwe maatomu. Masayendisiti akayerawo zviratidzo zvemakore ane utsi uye mhute papuraneti, zvichipa data rinogona kubatsira nyanzvi dzezvenyeredzi kutsvaga nyika dzinogona kugarwa kunze kwePasi.
Nguva yekutumira: Kukadzi-07-2023