Ua kōkua nā mea hana nui i ka chemistry nui ma 2022 Gigantic data sets a me colossal instruments i kōkua i nā ʻepekema e hoʻopaʻa i ka chemistry ma kahi ʻano nui i kēia makahiki.

ʻO nā mea hana nui i hoʻonui i ka kemika nui ma 2022

Ua kōkua nā pūʻulu ʻikepili nui a me nā mea kani nui i nā ʻepekema e hoʻopaʻa i ka kemika ma kahi ʻano nui i kēia makahiki

naAriana Remmel

Loaʻa: Oak Ridge Leadership Computing Facility ma ORNL

ʻO ka Frontier supercomputer ma Oak Ridge National Laboratory ka mea mua o ka hanauna hou o nā mīkini e kōkua i nā chemists e lawe i nā simulation molecular i ʻoi aku ka paʻakikī ma mua o ka wā ma mua.

Ua ʻike nui nā kānaka ʻepekema me nā mea hana supersized i ka makahiki 2022. Ke kūkulu nei ma luna o ke ʻano hou o ka naʻauao akamai i ke kemika, ua hana nui ka poʻe noiʻi, e aʻo ana i nā kamepiula e wānana i nā hale protein ma kahi ʻano like ʻole.I Iulai, ua hoʻopuka ʻo DeepMind ka hui ʻo Alphabet i kahi waihona i loaʻa nā hale okokoke i nā polokina i ʻike ʻia—​200 miliona-me nā pūmua hoʻokahi mai ka 100 miliona mau ʻano—e like me ka wānana ʻia e ka mīkini aʻo algorithm AlphaFold.A laila, i Nowemapa, ua hōʻike ka hui ʻenehana Meta i kona holomua i ka ʻenehana wānana protein me kahi algorithm AI i kapa ʻiaESMFold.Ma kahi noiʻi preprint ʻaʻole i nānā ʻia e nā hoa, ua hōʻike nā mea noiʻi Meta ʻaʻole pololei kā lākou algorithm hou e like me AlphaFold akā ʻoi aku ka wikiwiki.ʻO ka piʻi ʻana o ka wikiwiki, hiki i nā mea noiʻi ke wānana i 600 miliona mau hale i loko o 2 pule wale nō (bioRxiv 2022, DOI:10.1101/2022.07.20.500902).

Ke kōkua nei nā mea noiʻi olaola ma ke kula ʻo Medicine University of Washington (UW).e hoʻonui i nā mana biochemical o nā kamepiula ma mua o ke kumu hoʻohālikema ke aʻo ʻana i nā mīkini e hāʻawi i nā protein i hoʻokaʻawale ʻia mai ka wā ʻōpala.Ua hana ʻo David Baker a me kāna hui i kahi mea hana AI hou e hiki ke hoʻolālā i nā protein ma o ka hoʻomaikaʻi ʻana i nā ʻōkuhi maʻalahi a i ʻole ma ka hoʻopiha ʻana i nā āpau ma waena o nā ʻāpana i koho ʻia o kahi hale e kū nei (ʻepekema2022, DOI:10.1126/science.abn2100).Ua hoʻomaka pū ka hui i kahi papahana hou, ʻo ProteinMPNN, hiki ke hoʻomaka mai nā ʻano 3D i hoʻolālā ʻia a me nā hui o nā subunits protein lehulehu a laila hoʻoholo i nā kaʻina amino acid e pono ai e hana maikaʻi (ʻepekema2022, DOI:10.1126/science.add2187;10.1126/science.add1964).Hiki i kēia mau algorithms biochemically savvy ke kōkua i nā ʻepekema i ke kūkulu ʻana i nā blueprints no nā protein artificial i hiki ke hoʻohana ʻia i nā biomaterial hou a me nā lāʻau lapaʻau.

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

Ke kōkua nei nā algorithyms aʻo mīkini i nā ʻepekema e moeʻuhane i nā protein hou me nā hana kikoʻī i ka noʻonoʻo.

I ka ulu ʻana o ka manaʻo o ka poʻe chemist computational, pēlā pū nā kamepiula i hoʻohana ʻia e hoʻohālikelike i ka honua molekala.Ma Oak Ridge National Laboratory (ORNL), ua ʻike mua nā chemists i kekahi o nā supercomputers ikaika loa i kūkulu ʻia.ʻO ka supercomputer exascale o ORNL, Frontier, ʻo ia kekahi o nā mīkini mua e helu ai i ʻoi aku ma mua o 1 quintillion mau hana lana i kēlā me kēia kekona, kahi ʻāpana o ka helu helu helu.ʻEkolu manawa ʻoi aku ka wikiwiki o kēlā helu helu helu ma mua o ka poʻokela e noho aliʻi ana, ʻo Fugaku supercomputer ma Iapana.I ka makahiki aʻe, hoʻolālā ʻelua mau hale hana ʻāina e hoʻomaka i nā kamepiula exascale ma US.ʻO ka mana kamepiula o waho o kēia mau mīkini hou e hiki ai i nā mea kemika ke hoʻohālike i nā ʻōnaehana molekala nui a me nā manawa lōʻihi.Hiki i nā ʻikepili i hōʻiliʻili ʻia mai kēlā mau hiʻohiʻona ke kōkua i ka poʻe noiʻi e hoʻokau i nā palena o ka mea hiki i ka kemika ma ka hōʻemi ʻana i ka ʻokoʻa ma waena o nā hopena i loko o ka ipu a me nā simulation virtual i hoʻohana ʻia e hoʻohālike iā lākou."Aia mākou i kahi manawa e hiki ai iā mākou ke hoʻomaka e nīnau i nā nīnau e pili ana i ka mea i nalo mai kā mākou mau kumu aʻoaʻo a i ʻole nā ​​hiʻohiʻona e hoʻokokoke aku ai iā mākou i ka mea a kahi hoʻokolohua e haʻi mai nei iā mākou he ʻoiaʻiʻo," ʻo Theresa Windus, he mea hoʻokalakupua helu ma Iowa. State University a me ka papahana alakaʻi me ka Exascale Computing Project, haʻi iā C&EN i Kepakemapa.Hiki i nā hoʻohālikelike ke holo i nā kamepiula exascale ke kōkua i ka poʻe chemist e hoʻomohala i nā kumu wahie hou a hoʻolālā i nā mea hiki ke kūpaʻa i ke aniau.

Ma ka ʻāina ʻē, ma Menlo Park, Kaleponi, ke kau nei ka SLAC National Accelerator Laboratorynā hoʻomaikaʻi supercool i ka Linac Coherent Light Source (LCLS)hiki iā ia ke ʻae i nā chemists e nānā hohonu i ka honua ultrafast o nā mana a me nā electrons.Kūkulu ʻia ka hale ma luna o ka 3 km linear accelerator, ʻo nā ʻāpana o ia mea i hoʻoluʻu ʻia me ka helium wai a hiki i 2 K, e hana i kahi ʻano o ka superbright, superfast kumu kukui i kapa ʻia he X-ray free-electron laser (XFEL).Ua hoʻohana ka poʻe kemika i nā puʻupuʻu ikaika o nā mea kani e hana i nā kiʻiʻoniʻoni molecular i hiki iā lākou ke nānā i nā kaʻina hana he nui, e like me ka hana ʻana o nā mea paʻa kemika a me nā enzyme photosynthetic e hana."I loko o ka femtosecond flash, hiki iā ʻoe ke ʻike i nā ʻātoma e kū mālie, ua haki nā paʻa atomika hoʻokahi," i haʻi aku ai ʻo Leora Dresselhaus-Marais, he mea ʻepekema waiwai me nā koho hui ma Stanford University a me SLAC, i haʻi aku iā C&EN i Iulai.ʻO ka hoʻonui ʻana i ka LCLS e ʻae i ka poʻe ʻepekema e hoʻoponopono maikaʻi i ka ikaika o nā hihi X ke loaʻa nā mana hou i ka hoʻomaka ʻana o ka makahiki aʻe.

Loaʻa: SLAC National Accelerator Laboratory

Kūkulu ʻia ka laser X-ray a SLAC National Accelerator Laboratory ma luna o ka 3 km linear accelerator ma Menlo Park, Kaleponi.

I kēia makahiki, ʻike pū nā ʻepekema i ka ikaika o ka James Webb Space Telescope (JWST) i kali lōʻihi ʻia no ka hōʻike ʻana i kapaʻakikī kemika o ko kākou ao.ʻO NASA a me kona mau hoa—ka European Space Agency, Canadian Space Agency, a me ka Space Telescope Science Institute—ua hoʻokuʻu mua i nā kiʻi he nui, mai nā kiʻi nani o nā nebulae hōkū a hiki i nā manamana lima kumu o nā hōkū kahiko.Ua kāhiko ʻia ka telescope infrared $10 biliona me nā ʻano mea hana ʻepekema i hoʻolālā ʻia e ʻimi i ka mōʻaukala hohonu o ko kākou ao.He mau ʻumi makahiki i ka hana ʻana, ua ʻoi aku ka maikaʻi o ka JWST ma mua o ka manaʻolana o kāna poʻe ʻenekinia ma ke kiʻi ʻana i ke kiʻi o kahi galaxy whirling e like me ka mea i ʻike ʻia ma 4.6 biliona makahiki aku nei, piha me nā pūlima spectroscopic o ka oxygen, neon, a me nā mea ʻē aʻe.Ua ana pū nā ʻepekema ʻepekema i nā pūlima o nā ao mahu a me ka ʻehu ma kahi exoplanet, e hāʻawi ana i ka ʻikepili i hiki ke kōkua i nā astrobiologists e ʻimi i nā honua hiki ke noho ma waho o ka Honua.