Zida zazikulu zapita patsogolo pa chemistry yayikulu mu 2022. Ma data akuluakulu ndi zida zazikulu zathandiza asayansi kuthana ndi chemistry pamlingo waukulu chaka chino.

Zida zazikulu zapita patsogolo kwambiri mu 2022

Deta yayikulu ndi zida zazikulu zathandiza asayansi kuthana ndi chemistry pamlingo waukulu chaka chino

ndiAriana Remmel

Chithunzi: Oak Ridge Leadership Computing Facility ku ORNL

Kompyuta yaikulu ya Frontier ku Oak Ridge National Laboratory ndi yoyamba mwa makina atsopano omwe angathandize akatswiri a zamankhwala kuti azitha kugwiritsa ntchito ma molekyulu omwe ndi ovuta kwambiri kuposa kale lonse.

Asayansi adapeza zinthu zazikulu pogwiritsa ntchito zida zazikulu mu 2022. Pomanga njira yaposachedwa ya luntha lochita kupanga lochita kupanga, ofufuza adapita patsogolo kwambiri, akuphunzitsa makompyuta kulosera kapangidwe ka mapuloteni pamlingo wosayerekezeka. Mu Julayi, kampani ya Alphabet ya DeepMind idasindikiza database yokhala ndi kapangidwe kapafupifupi mapuloteni onse odziwika—Mapuloteni oposa 200 miliyoni ochokera ku mitundu yoposa 100 miliyoni—monga momwe zidanenedweratu ndi njira yophunzirira makina ya AlphaFold. Kenako, mu Novembala, kampani yaukadaulo ya Meta idawonetsa kupita patsogolo kwake muukadaulo wolosera mapuloteni ndi njira ya AI yotchedwaESMFoldMu kafukufuku wosindikizidwa kale womwe sunawunikidwe ndi anzawo, ofufuza a Meta adanenanso kuti njira yawo yatsopano siyolondola ngati AlphaFold koma ndi yachangu. Kuthamanga kwakukulu kunatanthauza kuti ofufuzawo akanatha kulosera za kapangidwe ka 600 miliyoni m'masabata awiri okha (bioRxiv 2022, DOI:10.1101/2022.07.20.500902).

Akatswiri a zamoyo ku University of Washington (UW) School of Medicine akuthandizakukulitsa mphamvu za makompyuta pa biochemical kupitirira template ya chilengedwemwa kuphunzitsa makina kuti apereke mapuloteni opangidwa mwapadera kuyambira pachiyambi. David Baker wa UW ndi gulu lake adapanga chida chatsopano cha AI chomwe chingathe kupanga mapuloteni mwa kusintha mobwerezabwereza pazifukwa zosavuta kapena podzaza mipata pakati pa magawo osankhidwa a kapangidwe kake komwe kalikonse (Sayansi2022, DOI:10.1126/science.abn2100Gululi linayambitsanso pulogalamu yatsopano, ProteinMPNN, yomwe ingayambe kuchokera ku mawonekedwe ndi ma assemblies a 3D opangidwa a ma subunits angapo a mapuloteni kenako n’kupeza ma amino acid ofunikira kuti apange bwino (Sayansi2022, DOI:10.1126/science.add2187;10.1126/science.add1964Ma algorithms odziwa bwino za biochemical awa angathandize asayansi kupanga mapulani a mapuloteni opangidwa omwe angagwiritsidwe ntchito mu zinthu zatsopano zamoyo ndi mankhwala.

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

Ma algorithms ophunzirira makina akuthandiza asayansi kulota mapuloteni atsopano poganizira ntchito zinazake.

Pamene zolinga za akatswiri a sayansi ya makompyuta zikukulirakulira, makompyuta omwe amagwiritsidwa ntchito kutsanzira dziko la mamolekyu akukulirakuliranso. Ku Oak Ridge National Laboratory (ORNL), akatswiri a sayansi ya makompyuta adawona koyamba imodzi mwa makompyuta amphamvu kwambiri omwe adamangidwapo.Kompyuta yaikulu ya ORNL yotchedwa Frontier, yomwe ndi ya exascale, ndi imodzi mwa makina oyamba kuwerengera ntchito zoyandama zoposa 1 quintillion pa sekondi, gawo la masamu owerengera. Liwiro la makompyuta amenewo ndi lachangu katatu kuposa la Fugaku, supercomputer ku Japan. Chaka chotsatira, ma laboratories ena awiri adziko lonse akukonzekera kuyambitsa makompyuta a exascale ku US. Mphamvu ya makompyuta yoposa ya makina apamwamba awa idzalola akatswiri a zamankhwala kutsanzira machitidwe akuluakulu a mamolekyulu komanso nthawi yayitali. Deta yomwe yasonkhanitsidwa kuchokera ku mitundu imeneyo ingathandize ofufuza kukankhira malire a zomwe zingatheke mu chemistry pochepetsa kusiyana pakati pa zomwe zimachitika mu botolo ndi ma simulations enieni omwe amagwiritsidwa ntchito powatsanzira. "Tafika poti tingayambe kufunsa mafunso okhudza zomwe zikusowa mu njira zathu zamaganizo kapena mitundu yomwe ingatifikitse ku zomwe kuyesera kumatiuza kuti ndi zenizeni," Theresa Windus, katswiri wa zamankhwala owerengera ku Iowa State University komanso mtsogoleri wa polojekiti ku Exascale Computing Project, adauza C&EN mu Seputembala. Ma simulation omwe amagwiritsidwa ntchito pa makompyuta a exascale angathandize akatswiri a zamankhwala kupanga magwero atsopano a mafuta ndikupanga zinthu zatsopano zomwe zimapirira nyengo.

Kuzungulira dziko lonselo, ku Menlo Park, California, SLAC National Accelerator Laboratory ikuyikidwaKukweza kwa supercool kupita ku Linac Coherent Light Source (LCLS)zomwe zingathandize akatswiri a zamankhwala kuwona mozama dziko la maatomu ndi ma elekitironi othamanga kwambiri. Malowa amangidwa pa accelerator ya 3 km, yomwe mbali zake zimazizidwa ndi helium yamadzimadzi mpaka 2 K, kuti apange mtundu wa kuwala kowala kwambiri kothamanga kwambiri kotchedwa X-ray free-electron laser (XFEL). Akatswiri a zamankhwala agwiritsa ntchito ma pulse amphamvu a zidazo kupanga mafilimu a molekyulu omwe awathandiza kuwona njira zambirimbiri, monga kupanga ma bond a mankhwala ndi ma enzyme a photosynthetic akugwira ntchito. "Mukangoyang'ana femtosecond, mutha kuwona ma atomu akuyima chilili, ma bond amodzi a atomu akusweka," Leora Dresselhaus-Marais, wasayansi wazinthu zomwe ali ndi nthawi yokumana ku Stanford University ndi SLAC, adauza C&EN mu Julayi. Kusintha kwa LCLS kudzathandizanso asayansi kusintha bwino mphamvu za ma X-ray pamene mphamvu zatsopanozo zikupezeka koyambirira kwa chaka chamawa.

Chithunzi: SLAC National Accelerator Laboratory

Laser ya X-ray ya SLAC National Accelerator Laboratory imapangidwa pa chiwongolero cha mzere cha makilomita atatu ku Menlo Park, California.

Chaka chino, asayansi anaonanso mphamvu ya James Webb Space Telescope (JWST) yomwe ikuyembekezeredwa kwa nthawi yayitali yowululira zazovuta za mankhwala m'chilengedwe chathuNASA ndi mabungwe ake—European Space Agency, Canadian Space Agency, ndi Space Telescope Science Institute—atulutsa kale zithunzi zambirimbiri, kuyambira zithunzi zokongola za nyenyezi zowala mpaka zala za nyenyezi zakale. Telesikopu ya infrared ya $10 biliyoni yakongoletsedwa ndi zida zasayansi zopangidwa kuti zifufuze mbiri yakuya ya chilengedwe chathu. Kwa zaka makumi ambiri, JWST yachita kale bwino kuposa zomwe mainjiniya ake amayembekezera mwa kujambula chithunzi cha mlalang'amba wozungulira monga momwe unaonekera zaka 4.6 biliyoni zapitazo, wokhala ndi zizindikiro za spectroscopic za mpweya, neon, ndi maatomu ena. Asayansi anayezanso zizindikiro za mitambo yonyowa ndi chifunga pa exoplanet, kupereka deta yomwe ingathandize akatswiri a zakuthambo kufufuza maiko omwe angakhale okhala kunja kwa Dziko Lapansi.