Zida zazikulu zidapititsa patsogolo chemistry yayikulu mu 2022 Ma seti akuluakulu a data ndi zida zazikulu zidathandizira asayansi kuthana ndi chemistry pamlingo waukulu chaka chino.

Zida zazikulu zidapititsa patsogolo chemistry yayikulu mu 2022

Seti zazikulu za data ndi zida zazikulu zidathandizira asayansi kuthana ndi chemistry pamlingo waukulu chaka chino

mwaAriana Remmel

Ngongole: Oak Ridge Leadership Computing Facility ku ORNL

Makompyuta apamwamba a Frontier ku Oak Ridge National Laboratory ndiye woyamba mwa makina atsopano omwe angathandize akatswiri azamankhwala kuti atengere zoyeserera zamamolekyu zomwe ndizovuta kwambiri kuposa kale.

Asayansi atulukira zinthu zazikulu pogwiritsa ntchito zida zokulirapo m’chaka cha 2022. Potengera zimene zachitika posachedwapa za nzeru zopangapanga zopanga mankhwala, ochita kafukufuku apita patsogolo kwambiri, pophunzitsa makompyuta kuneneratu za kapangidwe ka mapuloteni kuposa kale lonse.Mu Julayi, kampani ya Alfabeti ya DeepMind idasindikiza nkhokwe yomwe ili ndi zida zapafupifupi mapuloteni onse odziwika- 200 miliyoni-kuphatikiza mapuloteni amodzi kuchokera ku mitundu yopitilira 100 miliyoni-monga momwe zidanenedweratu ndi makina ophunzirira makina a AlphaFold.Kenako, mu Novembala, kampani yaukadaulo ya Meta idawonetsa kupita patsogolo kwake muukadaulo wolosera zama protein ndi algorithm ya AI yotchedwaESMFold.Pakufufuza koyambirira komwe sikunawunikidwenso ndi anzawo, ofufuza a Meta adanenanso kuti njira yawo yatsopano siyolondola monga AlphaFold koma ndi yachangu.Kuthamanga kowonjezereka kumatanthauza kuti ofufuzawo atha kulosera zomanga 600 miliyoni m'milungu iwiri yokha (bioRxiv 2022, DOI:10.1101/2022.07.20.500902).

Akatswiri a zamoyo ku University of Washington (UW) School of Medicine akuthandizaonjezerani mphamvu zamakompyuta za biochemical kupitilira template yachilengedwepophunzitsa makina kuti apereke zomanga thupi za bespoke kuyambira pachiyambi.David Baker wa UW ndi gulu lake adapanga chida chatsopano cha AI chomwe chimatha kupanga mapuloteni mwakusintha mobwerezabwereza pazosavuta kapena podzaza mipata pakati pa magawo omwe asankhidwa kale (Sayansi2022, DOI:10.1126/science.abn2100).Gululi lidayambitsanso pulogalamu yatsopano, ProteinMPNN, yomwe ingayambike kuchokera ku mawonekedwe a 3D opangidwa ndi magulu angapo a mapuloteni ndikuwunika ma amino acid omwe amafunikira kuti apange bwino.Sayansi2022, DOI:10.1126/science.add2187;10.1126/science.add1964).Ma algorithms odziwika bwino a biochemical awa atha kuthandiza asayansi kupanga mapulani a mapuloteni ochita kupanga omwe angagwiritsidwe ntchito mu biomaterials ndi mankhwala atsopano.

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

Ma algorithyms ophunzirira makina amathandizira asayansi kulota mapuloteni atsopano omwe ali ndi ntchito zina m'maganizo.

Pamene zilakolako za akatswiri a sayansi ya zamankhwala zikukulirakulira, momwemonso makompyuta ogwiritsiridwa ntchito kuyerekezera mamolekyu.Ku Oak Ridge National Laboratory (ORNL), akatswiri a zamankhwala adawona koyamba pa imodzi mwamakompyuta apamwamba kwambiri omwe adapangidwapo.Makompyuta apamwamba kwambiri a ORNL, Frontier, ili m'gulu la makina oyamba kuwerengera kuchuluka kwa ntchito zoyandama zoyandama pa sekondi imodzi, gawo la masamu owerengera.Liŵiro la makompyuta limenelo ndi liŵiro pafupifupi kuŵirikiza katatu kuposa la katswiri wolamulirayo, Fugaku wapakompyuta wamkulu ku Japan.M'chaka chotsatira, ma laboratories ena awiri adziko lonse akukonzekera kutulutsa makompyuta apamwamba ku US.Mphamvu zamakompyuta zokulirapo zamakina apamwambawa zimalola akatswiri a zamankhwala kutsanzira makina akuluakulu a mamolekyu komanso nthawi yayitali.Zomwe zasonkhanitsidwa kuchokera kumitundu imeneyo zitha kuthandiza ofufuza kukankhira malire a zomwe zingatheke mu chemistry pochepetsa kusiyana pakati pa zomwe zimachitika mu botolo ndi zofananira zomwe zimagwiritsidwa ntchito kuzifanizira."Tafika pomwe titha kuyamba kufunsa mafunso okhudza chomwe chikusoweka munjira zathu zongoyerekeza kapena zitsanzo zomwe zingatifikitse pafupi ndi zomwe kuyesa kumatiuza kuti ndi zenizeni," a Theresa Windus, katswiri wa zamankhwala ku Iowa. State University ndi kutsogolera polojekiti ndi Exascale Computing Project, anauza C&EN mu September.Zofananira zomwe zimayendetsedwa pamakompyuta apamwamba zitha kuthandiza akatswiri azamankhwala kupanga magwero atsopano amafuta ndikupanga zida zatsopano zothana ndi nyengo.

M'dziko lonselo, ku Menlo Park, California, SLAC National Accelerator Laboratory ikukhazikitsakukweza kwa supercool ku Linac Coherent Light Source (LCLS)zomwe zingalole akatswiri a zamankhwala kuti ayang'ane mozama mu dziko la ultrafast la maatomu ndi ma electron.Malowa amamangidwa pa 3 km linear accelerator, mbali zake zoziziritsidwa ndi helium yamadzimadzi mpaka 2 K, kuti ipange mtundu wowala kwambiri, wopepuka kwambiri wotchedwa X-ray free-electron laser (XFEL).Akatswiri a zamankhwala agwiritsira ntchito mphamvu za zida za zidazi kupanga mafilimu a mamolekyu omwe amawathandiza kuwonera zochitika zambirimbiri, monga kupanga ma khemical bond ndi ma enzyme a photosynthetic akugwira ntchito."Mu kung'anima kwa femtosecond, mutha kuwona maatomu atayima, ma atomiki amodzi akusweka," a Leora Dresselhaus-Marais, wasayansi wazinthu zomwe amagwira ntchito limodzi ku yunivesite ya Stanford ndi SLAC, adauza C&EN mu Julayi.Kukweza kwa LCLS kudzalolanso asayansi kuwongolera bwino mphamvu za X-ray pomwe kuthekera kwatsopano kudzapezeka koyambirira kwa chaka chamawa.

Ngongole: SLAC National Accelerator Laboratory

Laser ya X-ray ya SLAC National Accelerator Laboratory imamangidwa pa 3 km linear accelerator ku Menlo Park, California.

Chaka chino, asayansi adawonanso momwe James Webb Space Telescope (JWST) yomwe akuyembekezera kwa nthawi yayitali ingakhale yamphamvu pakuwululakucholowana kwa mankhwala a chilengedwe chathu.NASA ndi othandizana nawo - European Space Agency, Canadian Space Agency, ndi Space Telescope Science Institute - atulutsa kale zithunzi zambiri, kuchokera pazithunzi zowoneka bwino za nyenyezi zakuthambo kupita ku zala zoyambirira za milalang'amba yakale.Ma telesikopu okwana 10 biliyoni a infrared amakongoletsedwa ndi zida zasayansi zowunikira mbiri yakuzama ya chilengedwe chathu.Zaka makumi ambiri zikuchitika, JWST yachita kale zomwe amayembekeza mainjiniya ake pojambula chithunzi cha mlalang'amba wozungulira monga momwe idawonekera zaka 4.6 biliyoni zapitazo, yodzaza ndi siginecha za oxygen, neon, ndi maatomu ena.Asayansi anayezanso masiginecha a mitambo yotentha ndi chifunga pamlengalenga, ndikupereka chidziwitso chomwe chingathandize akatswiri openda zakuthambo kuti afufuze maiko omwe angathe kukhala padziko lapansi.