Ibikoresho binini byateye imbere muri chimie nini mu 2022 Gigant data data hamwe nibikoresho binini byafashaga abahanga guhangana na chimie murwego runini muri uyu mwaka

Ibikoresho binini byateye imbere chimie nini muri 2022

Umubare munini wamakuru hamwe nibikoresho binini byafashije abahanga guhangana na chimie kurwego runini muri uyu mwaka

naAriana Remmel

Inguzanyo: Ikigo cya Oak Ridge Ubuyobozi bwo Kubara muri ORNL

Imbere ya mudasobwa ya Frontier muri Laboratwari ya Oak Ridge niyambere mu gisekuru gishya cyimashini zizafasha abahanga mu bya shimi gufata imiterere ya molekile igoye kuruta mbere hose.

Abahanga mu bya siyansi bavumbuye ibintu byinshi hamwe n’ibikoresho byasimbuwe mu 2022. Hashingiwe ku cyerekezo giheruka cy’ubwenge bw’ubukorikori bufite ubushobozi, abashakashatsi bateye intambwe nini, bigisha mudasobwa guhanura poroteyine ku rugero rutigeze rubaho.Muri Nyakanga, isosiyete ifite inyuguti ya DeepMind yasohoye base base ikubiyemo imiterere yahafi ya poroteyine zose zizwi- Miliyoni 200 wongeyeho poroteyine ku giti cye ziva mu moko arenga miliyoni 100-nkuko byahanuwe na mashini yiga algorithm AlphaFold.Hanyuma, mu Gushyingo, isosiyete yikoranabuhanga Meta yerekanye iterambere ryayo mu buhanga bwo guhanura poroteyine hamwe na algorithm ya AI yitwaESMFold.Mu bushakashatsi bwateguwe butarasuzumwa n’urungano, abashakashatsi ba Meta batangaje ko algorithm yabo nshya idasobanutse neza nka AlphaFold ariko ko yihuta.Umuvuduko wiyongereye bivuze ko abashakashatsi bashobora guhanura miriyoni 600 mubyumweru 2 gusa (bioRxiv 2022, DOI:10.1101 / 2022.07.20.500902).

Abahanga mu binyabuzima bo muri kaminuza ya Washington (UW) Ishuri ryubuvuzi barafashakwagura ubushobozi bwa mudasobwa ibinyabuzima birenze inyandikorugero ya kamerenukwigisha imashini gutanga proteine ​​bespoke guhera.UW's David Baker hamwe nitsinda rye bakoze igikoresho gishya cya AI gishobora gukora poroteyine mugutezimbere muburyo bworoshye cyangwa mukuzuza icyuho kiri hagati yibice byatoranijwe byubatswe (Ubumenyi2022, DOI:10.1126 / siyanse.abn2100).Iri tsinda kandi ryatangije porogaramu nshya, ProteinMPNN, ishobora gutangirira ku miterere ya 3D yashizweho hamwe no guterana kwa poroteyine nyinshi hanyuma ikagena urutonde rwa aside amine ikenewe kugira ngo ikorwe neza (Ubumenyi2022, DOI:10.1126 / siyanse.add2187;10.1126 / siyanse.add1964).Izi algorithm zifite ubumenyi bwibinyabuzima zishobora gufasha abahanga mukubaka igishushanyo mbonera cya poroteyine zikorana buhanga zishobora gukoreshwa mubinyabuzima bishya na farumasi.

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

Imashini yiga algorithmy ifasha abahanga kurota poroteyine nshya zifite intego zihariye mubitekerezo.

Nkuko ibyifuzo bya chimiste bibara bigenda byiyongera, niko mudasobwa zikoreshwa mu kwigana isi ya molekile.Muri Laboratwari ya Oak Ridge (ORNL), abahanga mu by'imiti babonye bwa mbere kuri imwe muri mudasobwa zikomeye zigeze zubakwa.ORNL ya super super mudasobwa, Imipaka, iri mumashini yambere yo kubara ibirenga 1 kwintiliyoni ireremba kumasegonda, igice cyimibare yo kubara.Uwo muvuduko wo kubara wikubye inshuro eshatu nka nyampinga uganje, super mudasobwa Fugaku mu Buyapani.Mu mwaka utaha, izindi laboratoire ebyiri z’igihugu zirateganya gutangira mudasobwa zidasanzwe muri Amerika.Imbaraga za mudasobwa zidasanzwe zizi mashini zigezweho zizemerera abahanga mu bya shimi kwigana sisitemu nini nini ndetse no ku bihe birebire.Amakuru yakusanyirijwe muri izo ngero ashobora gufasha abashakashatsi gusunika imbibi zishoboka muri chimie mugabanya itandukaniro riri hagati yimyitwarire muri flask hamwe na simulation ikoreshwa mugushushanya.Theresa Windus, umuhanga mu by'imiti mu kubara muri Iowa, Theresa Windus yagize ati: "Turi mu gihe dushobora gutangira kubaza ibibazo bijyanye n'iki kibura mu buryo bwacu cyangwa mu buryo bw'icyitegererezo cyatuma twegera ibyo ubushakashatsi butubwira ko ari ukuri." Kaminuza ya Leta n’umushinga uyobora hamwe na Exascale Computing Project, yabwiye C&EN muri Nzeri.Ibigereranyo bikoreshwa kuri mudasobwa zidasanzwe zishobora gufasha abahanga mu bya shimi guhimba amasoko ya peteroli no gukora ibikoresho bishya birwanya ikirere.

Hirya no hino mu gihugu, muri Menlo Park, muri Californiya, Laboratoire ya SLAC yihutakuzamura supercool kuri Linac Coherent Light Source (LCLS)ibyo bishobora kwemerera abahanga mu bya shimi gushishoza cyane mu isi ya ultrafast ya atome na electron.Ikigo cyubatswe kuri kilometero 3 yihuta yumurongo, ibice byacyo bikonjeshwa na helium yamazi kugeza kuri 2 K, kugirango habeho ubwoko bwumucyo utangaje, urumuri rwinshi rwitwa X-ray yubusa-electron laser (XFEL).Abahanga mu bya shimi bakoresheje ibikoresho byimbaraga zikomeye kugirango bakore firime ya molekile ibafasha kureba inzira zitabarika, nk'imiti ihuza imiti na enzymes za fotosintetike zijya kukazi.Muri Nyakanga, Leora Dresselhaus-Marais, umuhanga mu bumenyi bw'ibikoresho washyizweho na kaminuza ya Stanford na SLAC, yabwiye C&EN ati: "Muri flash femtosekond, urashobora kubona atome zihagaze, umurongo umwe wa atome ucika."Kuzamura LCLS bizafasha kandi abahanga guhuza neza ingufu za X-ray mugihe ubushobozi bushya buzaboneka mu ntangiriro zumwaka utaha.

Inguzanyo: Laboratwari ya SLAC yigihugu

Laboratoire ya X-ray ya SLAC National yihuta yubatswe kuri kilometero 3 yihuta muri Menlo Park, muri Californiya.

Uyu mwaka, abahanga banabonye uburyo imbaraga za telesikope ya James Webb yari imaze igihe itegerejwe (JWST) ishobora kugira imbaraga zo guhishura uimiti igoye yisi yacu.NASA n'abafatanyabikorwa bayo - Ikigo cy’ibihugu by’Uburayi, Ikigo cy’ikirere cya Kanada, n’ikigo cy’ubumenyi cy’ikirere cya Telesikopi, bamaze gushyira ahagaragara amashusho menshi, uhereye ku mashusho atangaje ya nebulae y’inyenyeri kugeza ku ntoki z’ibanze za galaktike za kera.Miliyari 10 z'amadolari ya telesikope ya infragre yashizwemo ibikoresho byinshi bya siyansi bigamije gucukumbura amateka yimbitse y'isi yacu.Mu myaka icumi ishize, JWST imaze kurenza ibyo abashakashatsi bayo bategereje mu gufata ishusho ya galaxy izunguruka kuko yagaragaye mu myaka miriyari 4,6 ishize, yuzuyemo umukono wa spekitroscopique ya ogisijeni, neon, na atome zindi.Abahanga mu bya siyansi kandi bapimye imikono y’ibicu hamwe n’umwijima kuri exoplanet, batanga amakuru ashobora gufasha abahanga mu bumenyi bw’inyenyeri gushakisha isi ishobora guturwa hakurya y’isi.