以经典计算成本实现量子精度的益生元化学建模。 - Suppr

Suppr

超能文献

Modeling prebiotic chemistries with quantum accuracy at classical costs.

作者信息

Tiwary Pratyush

机构信息

Institute for Physical Science and Technology, University of Maryland, College Park, MD 20742.

Department of Chemistry and Biochemistry, University of Maryland, College Park, MD 20742.

出版信息

Proc Natl Acad Sci U S A. 2024 Jun 4;121(23):e2408742121. doi: 10.1073/pnas.2408742121. Epub 2024 May 29.

DOI:10.1073/pnas.2408742121

PMID:38809708

原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC11161769/

Abstract

摘要

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e1c8/11161769/581aedd72182/pnas.2408742121fig01.jpg

相似文献

Modeling prebiotic chemistries with quantum accuracy at classical costs.

Proc Natl Acad Sci U S A. 2024 Jun 4;121(23):e2408742121. doi: 10.1073/pnas.2408742121. Epub 2024 May 29.

Quantum entanglement in photoactive prebiotic systems.

Syst Synth Biol. 2014 Jun;8(2):117-40. doi: 10.1007/s11693-014-9138-6. Epub 2014 Mar 25.

Multiscale modeling of materials based on force and charge density fidelity.

J Chem Phys. 2007 Dec 14;127(22):224707. doi: 10.1063/1.2802545.

UV Transmission in Natural Waters on Prebiotic Earth.

Astrobiology. 2022 Mar;22(3):242-262. doi: 10.1089/ast.2020.2422. Epub 2021 Dec 16.

Artificial chemistries--a review.

Artif Life. 2001 Summer;7(3):225-75. doi: 10.1162/106454601753238636.

Machine Learned Composite Methods for Electronic Structure Theory.

J Chem Theory Comput. 2023 Jan 10;19(1):51-60. doi: 10.1021/acs.jctc.2c00564. Epub 2022 Dec 12.

Sulfidic Anion Concentrations on Early Earth for Surficial Origins-of-Life Chemistry.

Astrobiology. 2018 Aug;18(8):1023-1040. doi: 10.1089/ast.2017.1770. Epub 2018 Apr 8.

Quantum Tunnelling to the Origin and Evolution of Life.

Curr Org Chem. 2013 Aug;17(16):1758-1770. doi: 10.2174/13852728113179990083.

Framework as a Service, FaaS: Personalized Prebiotic Development for Infants with the Elements of Time and Parametric Modelling of Fermentation.

Microorganisms. 2020 Apr 25;8(5):623. doi: 10.3390/microorganisms8050623.

Grand challenges in quantum-classical modeling of molecule-surface interactions.

J Comput Chem. 2013 May 30;34(14):1177-88. doi: 10.1002/jcc.23247. Epub 2013 Feb 19.

本文引用的文献

Prebiotic chemical reactivity in solution with quantum accuracy and microsecond sampling using neural network potentials.

Proc Natl Acad Sci U S A. 2024 Jun 4;121(23):e2322040121. doi: 10.1073/pnas.2322040121. Epub 2024 May 29.

Exploring the frontiers of condensed-phase chemistry with a general reactive machine learning potential.

Nat Chem. 2024 May;16(5):727-734. doi: 10.1038/s41557-023-01427-3. Epub 2024 Mar 7.

Enhanced Sampling with Machine Learning.

Annu Rev Phys Chem. 2024 Jun;75(1):347-370. doi: 10.1146/annurev-physchem-083122-125941. Epub 2024 Jun 14.

Machine-guided path sampling to discover mechanisms of molecular self-organization.

Nat Comput Sci. 2023 Apr;3(4):334-345. doi: 10.1038/s43588-023-00428-z. Epub 2023 Apr 24.

Mechanistic insight on water dissociation on pristine low-index TiO surfaces from machine learning molecular dynamics simulations.

Nat Commun. 2023 Oct 2;14(1):6131. doi: 10.1038/s41467-023-41865-8.

Evaluation of the MACE force field architecture: From medicinal chemistry to materials science.

J Chem Phys. 2023 Jul 28;159(4). doi: 10.1063/5.0155322.

Learning local equivariant representations for large-scale atomistic dynamics.

Nat Commun. 2023 Feb 3;14(1):579. doi: 10.1038/s41467-023-36329-y.

Combining Machine Learning Approaches and Accurate Enhanced Sampling Methods for Prebiotic Chemical Reactions in Solution.

J Chem Theory Comput. 2022 Sep 13;18(9):5410-5421. doi: 10.1021/acs.jctc.2c00400. Epub 2022 Aug 5.

From data to noise to data for mixing physics across temperatures with generative artificial intelligence.

Proc Natl Acad Sci U S A. 2022 Aug 9;119(32):e2203656119. doi: 10.1073/pnas.2203656119. Epub 2022 Aug 4.

Acids at the Edge: Why Nitric and Formic Acid Dissociations at Air-Water Interfaces Depend on Depth and on Interface Specific Area.

J Am Chem Soc. 2022 Jun 15;144(23):10524-10529. doi: 10.1021/jacs.2c03099. Epub 2022 Jun 6.

文献AI研究员

20分钟写一篇综述，助力文献阅读效率提升50倍。

立即体验

用中文搜PubMed

大模型驱动的PubMed中文搜索引擎

马上搜索

文档翻译

学术文献翻译模型，支持多种主流文档格式。

立即体验

相似文献

Modeling prebiotic chemistries with quantum accuracy at classical costs.

Proc Natl Acad Sci U S A. 2024 Jun 4;121(23):e2408742121. doi: 10.1073/pnas.2408742121. Epub 2024 May 29.

Quantum entanglement in photoactive prebiotic systems.

Syst Synth Biol. 2014 Jun;8(2):117-40. doi: 10.1007/s11693-014-9138-6. Epub 2014 Mar 25.

Multiscale modeling of materials based on force and charge density fidelity.

J Chem Phys. 2007 Dec 14;127(22):224707. doi: 10.1063/1.2802545.

UV Transmission in Natural Waters on Prebiotic Earth.

Astrobiology. 2022 Mar;22(3):242-262. doi: 10.1089/ast.2020.2422. Epub 2021 Dec 16.

Artificial chemistries--a review.

Artif Life. 2001 Summer;7(3):225-75. doi: 10.1162/106454601753238636.

Machine Learned Composite Methods for Electronic Structure Theory.

J Chem Theory Comput. 2023 Jan 10;19(1):51-60. doi: 10.1021/acs.jctc.2c00564. Epub 2022 Dec 12.

Sulfidic Anion Concentrations on Early Earth for Surficial Origins-of-Life Chemistry.

Astrobiology. 2018 Aug;18(8):1023-1040. doi: 10.1089/ast.2017.1770. Epub 2018 Apr 8.

Quantum Tunnelling to the Origin and Evolution of Life.

Curr Org Chem. 2013 Aug;17(16):1758-1770. doi: 10.2174/13852728113179990083.

Framework as a Service, FaaS: Personalized Prebiotic Development for Infants with the Elements of Time and Parametric Modelling of Fermentation.

Microorganisms. 2020 Apr 25;8(5):623. doi: 10.3390/microorganisms8050623.

Grand challenges in quantum-classical modeling of molecule-surface interactions.

J Comput Chem. 2013 May 30;34(14):1177-88. doi: 10.1002/jcc.23247. Epub 2013 Feb 19.

本文引用的文献

Prebiotic chemical reactivity in solution with quantum accuracy and microsecond sampling using neural network potentials.

Proc Natl Acad Sci U S A. 2024 Jun 4;121(23):e2322040121. doi: 10.1073/pnas.2322040121. Epub 2024 May 29.

Exploring the frontiers of condensed-phase chemistry with a general reactive machine learning potential.

Nat Chem. 2024 May;16(5):727-734. doi: 10.1038/s41557-023-01427-3. Epub 2024 Mar 7.

Enhanced Sampling with Machine Learning.

Annu Rev Phys Chem. 2024 Jun;75(1):347-370. doi: 10.1146/annurev-physchem-083122-125941. Epub 2024 Jun 14.

Machine-guided path sampling to discover mechanisms of molecular self-organization.

Nat Comput Sci. 2023 Apr;3(4):334-345. doi: 10.1038/s43588-023-00428-z. Epub 2023 Apr 24.

Mechanistic insight on water dissociation on pristine low-index TiO surfaces from machine learning molecular dynamics simulations.

Nat Commun. 2023 Oct 2;14(1):6131. doi: 10.1038/s41467-023-41865-8.

Evaluation of the MACE force field architecture: From medicinal chemistry to materials science.

J Chem Phys. 2023 Jul 28;159(4). doi: 10.1063/5.0155322.

Learning local equivariant representations for large-scale atomistic dynamics.

Nat Commun. 2023 Feb 3;14(1):579. doi: 10.1038/s41467-023-36329-y.

Combining Machine Learning Approaches and Accurate Enhanced Sampling Methods for Prebiotic Chemical Reactions in Solution.

J Chem Theory Comput. 2022 Sep 13;18(9):5410-5421. doi: 10.1021/acs.jctc.2c00400. Epub 2022 Aug 5.

From data to noise to data for mixing physics across temperatures with generative artificial intelligence.

Proc Natl Acad Sci U S A. 2022 Aug 9;119(32):e2203656119. doi: 10.1073/pnas.2203656119. Epub 2022 Aug 4.

Acids at the Edge: Why Nitric and Formic Acid Dissociations at Air-Water Interfaces Depend on Depth and on Interface Specific Area.

J Am Chem Soc. 2022 Jun 15;144(23):10524-10529. doi: 10.1021/jacs.2c03099. Epub 2022 Jun 6.