Izixhobo ezinkulu ziqhubele phambili kwichemistry enkulu ngo-2022
Iiseti zedatha ezinkulu kunye nezixhobo ezinkulu zincede izazinzulu ukuba zijongane nekhemistri kwisikali esikhulu kulo nyaka.
ngeAriana Remmel
Ityala: i-Oak Ridge Leadership Computing Facility e-ORNL
I-Frontier supercomputer e-Oak Ridge National Laboratory yeyokuqala kwisizukulwana esitsha soomatshini abaza kunceda iikhemisti ukuba zithathe iimolekyuli ezintsonkothileyo kunanini na ngaphambili.
Izazinzulu ziye zafumanisa izinto ezinkulu ngezixhobo eziphezulu ngo-2022. Ukwakhiwa kweendlela zamva nje zokusebenzisa ubukrelekrele bokwenziwa ngemichiza, abaphandi baye benza umtsi omkhulu, befundisa iikhompyutha ukuqikelela ubume beprotheyini ngomlinganiselo ongazange ubonwe ngaphambili.NgoJulayi, inkampani ye-Alphabet i-DeepMind ipapashe isiseko sedatha esiqulethe izakhiwo zephantse zonke iiproteni ezaziwayo-Izigidi ezingama-200-kunye neeproteni eziphuma ngaphezulu kwe-100 lezigidi zeentlobo-njengoko kuqikelelwe ngumatshini wokufunda i-alphaFold.Emva koko, ngoNovemba, inkampani ye-tech i-Meta ibonise inkqubela phambili kwi-protein prediction technology kunye ne-algorithm ye-AI ebizwaESMFold.Kuphononongo lwangaphambili olungekaphononongwa ngoontanga, abaphandi beMeta baxele ukuba i-algorithm yabo entsha ayichanekanga njenge-AlphaFold kodwa ikhawuleza.Isantya esongeziweyo sithetha ukuba abaphandi banokuqikelela i-600 yezigidi zezakhiwo kwiiveki nje ezi-2 (bioRxiv 2022, DOI:10.1101/2022.07.20.500902).
Iingcali zebhayoloji kwiYunivesithi yaseWashington (UW) yeSikolo sezoNyango ziyancedaukwandisa amandla ekhomputha kwi-biochemical ngaphaya kwetemplate yendalongoomatshini bokufundisa ukuba bacebise iiprotheyini ze-bespoke ukusuka ekuqaleni.UW's David Baker kunye neqela lakhe benze isixhobo esitsha se-AI esinokuyila iiproteni ngokuphucula ngokuphindaphindiweyo kwiingcebiso ezilula okanye ngokuzalisa izikhewu phakathi kweendawo ezikhethiweyo zesakhiwo esele sikhona.Inzululwazi2022, DOI:10.1126/science.abn2100).Iqela liphinde laqala ngenkqubo entsha, iProteinMPNN, enokuqala kwimilo eyi-3D eyilwe kunye neendibano zeeprotheyini ezininzi kwaye emva koko imisele ulandelelwano lwe-amino acid olufunekayo ukuze luyenze ngokufanelekileyo.Inzululwazi2022, DOI:10.1126/science.add2187;10.1126/science.add1964).Ezi algorithms ze-biochemically savvy zinokunceda izazinzulu ekwakheni iiplani zeeproteni ezenziweyo ezinokuthi zisetyenziswe kwi-biomatariyali entsha kunye namayeza.
Ikhredithi: Ian C. Haydon/UW Institute for Protein Design
Iialgorithyms zokufunda ngomatshini zinceda izazinzulu ukuba ziphuphe iiproteni ezintsha ezinemisebenzi ethile engqondweni.
Njengoko amabhongo eengcali zamachiza ezibalo ekhula, ayakhula ngokunjalo neekhompyutha ezisetyenziselwa ukulinganisa imolekyuli yehlabathi.KwiLebhu yeSizwe yase-Oak Ridge (i-ORNL), iikhemisti zathi krwaqu kwenye yezona khompyutha zinamandla kwezakha zakhiwa.I-ORNL's exascale supercomputer, iFrontier, iphakathi koomatshini bokuqala ukubala ngaphezulu kwe-quintillion yemisebenzi edadayo ngomzuzwana, iyunithi yezibalo zokubala.Eso santya sekhompyutha simalunga nesantya esiphindwe kathathu kunentshatsheli elawulayo, iFugaku yekhompyutha enkulu yaseJapan.Kunyaka olandelayo, iilabhoratri zelizwe ezimbini ezingakumbi ziceba ukukhupha iikhompyuter e-US.Amandla ekhompyuter agqithileyo kwaba matshini banamhlanje aya kuvumela iikhemisti ukuba zilinganise iinkqubo ezinkulu zemolekyuli kunye namaxesha amade.Idatha eqokelelwe kwezo modeli inokunceda abaphandi batyhale imida yento enokwenzeka kwikhemistri ngokunciphisa umsantsa phakathi kweempendulo kwiflask kunye nokulinganisa okubonakalayo okusetyenziselwa ukuyifanisa.“Sikwinqanaba apho sinokuqala khona ukubuza imibuzo malunga nokuba yintoni le ingekhoyo kwiindlela zethu zethiyori okanye iimodeli ezinokusisondeza kwinto esixelelwa yilingo ukuba iyinyani,” uTheresa Windus, usokhemikhali e-Iowa. IYunivesithi yaseState kunye neprojekthi ekhokelayo kunye neProjekthi yeComputing ye-Exascale, ixelele i-C&EN ngoSeptemba.Ukulinganisa okwenziwa kwiikhompyuter ezixakeke kakhulu kunokunceda iikhemisti zenze imithombo yamafutha entsha kwaye ziyilwe izinto ezintsha ezikwaziyo ukumelana nemozulu.
Kwilizwe lonke, eMenlo Park, eCalifornia, iSLAC National Accelerator Laboratory iyafakaukuphuculwa kwe-supercool kwiLinac Coherent Light Source (LCLS)ezinokuthi zivumele iikhemisti ukuba zijonge nzulu kwihlabathi le-athomu kunye nee-electron.Isibonelelo sakhiwe kwi-3 km ye-accelerator ehambelanayo, iinxalenye zayo zipholile nge-helium engamanzi ukuya kwi-2 K, ukuvelisa uhlobo lokukhanya okuqaqambileyo, ukukhanya okugqithisileyo okubizwa ngokuba yi-X-ray free-electron laser (XFEL).Iingcali zamachiza ziye zasebenzisa izixhobo ezinamandla zokuphefumla ukuze zenze iimuvi zemolekyuli eziye zabenza bakwazi ukubukela iinkqubo ezininzi, ezinjengokwenziwa kweekhemikhali kunye neeenzymes zephotosynthetic eziya kusebenza.“Kwisibane se-femtosecond, unokubona iiathom zime ngxi, ziqhawuka iibhondi zeathom enye,” uLeora Dresselhaus-Marais, isazinzulu sezinto ezisebenza ngokudibeneyo kwiYunivesithi yaseStanford kunye ne-SLAC, uxelele i-C&EN ngoJulayi.Uphuculo lwe-LCLS luya kuvumela izazinzulu ukuba zitshintshe ngcono amandla e-X-reyi xa amandla amatsha efumaneka ekuqaleni konyaka ozayo.
Ityala: SLAC National Accelerator Laboratory
Ilaser yeX-reyi ye-SLAC yeSizwe yakhiwe kwi-3 km emgceni ye-accelerator e-Menlo Park, eCalifornia.
Kulo nyaka, izazinzulu zibone ukuba ingaba namandla kangakanani na iTelescope yeNdawo esele ilindelwe nguJames Webb (JWST) ekutyhileniukuntsonkotha kwemichiza kwindalo yethu yonke.I-NASA kunye namahlakani ayo-i-Arhente yaseYurophu, i-Arhente ye-Space yase-Canadian, kunye ne-Space Telescope Science Institute-sele bekhuphe imifanekiso emininzi, ukusuka kwimifanekiso eqaqambileyo ye-stellar nebulae ukuya kwiminwe yokuqala yeminyele yamandulo.Iteleskopu ye-infrared yeebhiliyoni ezili-10 zeerandi ihonjiswe ngeesuti zezixhobo zenzululwazi ezenzelwe ukuphonononga imbali enzulu yendalo yethu.Kumashumi eminyaka kusenziwa, i-JWST sele ikwenzile okulindelwe ziinjineli zayo ngokufota umfanekiso womnyele ojikelezayo njengoko wawubonakala kwi-4.6 yeebhiliyoni zeebhiliyoni eyadlulayo, ugqibelele ngokutyikitywa kweoksijini, i-neon, kunye nezinye iiathom.Oosonzululwazi baye balinganisa utyikityo lwamafu aqhumayo kunye nenkungu kwi-exoplanet, inika idatha enokunceda izazi ngeenkwenkwezi zikhangele ihlabathi elinokuhlalwa ngaphaya koMhlaba.
Ixesha lokuposa: Feb-07-2023