FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W4295163469> ?p ?o ?g. }

• W4295163469 endingPage "5421" @default.
• W4295163469 startingPage "5410" @default.
• W4295163469 abstract "The study of the thermodynamics, kinetics, and microscopic mechanisms of chemical reactions in solution requires the use of advanced free-energy methods for predictions to be quantitative. This task is however a formidable one for atomistic simulation methods, as the cost of quantum-based ab initio approaches, to obtain statistically meaningful samplings of the relevant chemical spaces and networks, becomes exceedingly heavy. In this work, we critically assess the optimal structure and minimal size of an ab initio training set able to lead to accurate free-energy profiles sampled with neural network potentials. The results allow one to propose an ab initio protocol where the ad hoc inclusion of a machine-learning (ML)-based task can significantly increase the computational efficiency, while keeping the ab initio accuracy and, at the same time, avoiding some of the notorious extrapolation risks in typical atomistic ML approaches. We focus on two representative, and computationally challenging, reaction steps of the classic Strecker-cyanohydrin mechanism for glycine synthesis in water solution, where the main precursors are formaldehyde and hydrogen cyanide. We demonstrate that indistinguishable ab initio quality results are obtained, thanks to the ML subprotocol, at about 1 order of magnitude less of computational load." @default.
• W4295163469 created "2022-09-11" @default.
• W4295163469 creator A5003642841 @default.
• W4295163469 creator A5015296013 @default.
• W4295163469 creator A5048168479 @default.
• W4295163469 creator A5057715582 @default.
• W4295163469 date "2022-08-05" @default.
• W4295163469 modified "2023-10-14" @default.
• W4295163469 title "Combining Machine Learning Approaches and Accurate <i>Ab Initio</i> Enhanced Sampling Methods for Prebiotic Chemical Reactions in Solution" @default.
• W4295163469 cites W1541628860 @default.
• W4295163469 cites W1978138745 @default.
• W4295163469 cites W1981675744 @default.
• W4295163469 cites W1993130196 @default.
• W4295163469 cites W1993177346 @default.
• W4295163469 cites W1998404217 @default.
• W4295163469 cites W1999528796 @default.
• W4295163469 cites W2019465613 @default.
• W4295163469 cites W2025444507 @default.
• W4295163469 cites W2026255826 @default.
• W4295163469 cites W2029413789 @default.
• W4295163469 cites W2054249920 @default.
• W4295163469 cites W2055526416 @default.
• W4295163469 cites W2059844062 @default.
• W4295163469 cites W2064290031 @default.
• W4295163469 cites W2066951434 @default.
• W4295163469 cites W2071514927 @default.
• W4295163469 cites W2073623394 @default.
• W4295163469 cites W2083415705 @default.
• W4295163469 cites W2086513155 @default.
• W4295163469 cites W2099490136 @default.
• W4295163469 cites W2146411229 @default.
• W4295163469 cites W2149655632 @default.
• W4295163469 cites W2169343537 @default.
• W4295163469 cites W2254133415 @default.
• W4295163469 cites W2470768373 @default.
• W4295163469 cites W2620747940 @default.
• W4295163469 cites W2755102450 @default.
• W4295163469 cites W2767987205 @default.
• W4295163469 cites W2775708988 @default.
• W4295163469 cites W2791032147 @default.
• W4295163469 cites W2798050195 @default.
• W4295163469 cites W2887216793 @default.
• W4295163469 cites W2889750335 @default.
• W4295163469 cites W2933423299 @default.
• W4295163469 cites W2970740744 @default.
• W4295163469 cites W2985776732 @default.
• W4295163469 cites W3006005697 @default.
• W4295163469 cites W3039990284 @default.
• W4295163469 cites W3045701009 @default.
• W4295163469 cites W3084211373 @default.
• W4295163469 cites W3093036756 @default.
• W4295163469 cites W3126533621 @default.
• W4295163469 cites W3129775554 @default.
• W4295163469 cites W3130255721 @default.
• W4295163469 cites W3135118602 @default.
• W4295163469 cites W3137254911 @default.
• W4295163469 cites W3166523225 @default.
• W4295163469 cites W3168813651 @default.
• W4295163469 cites W3200297442 @default.
• W4295163469 cites W4226242928 @default.
• W4295163469 cites W4283384110 @default.
• W4295163469 doi "https://doi.org/10.1021/acs.jctc.2c00400" @default.
• W4295163469 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/35930696" @default.
• W4295163469 hasPublicationYear "2022" @default.
• W4295163469 type Work @default.
• W4295163469 citedByCount "1" @default.
• W4295163469 countsByYear W42951634692023 @default.
• W4295163469 crossrefType "journal-article" @default.
• W4295163469 hasAuthorship W4295163469A5003642841 @default.
• W4295163469 hasAuthorship W4295163469A5015296013 @default.
• W4295163469 hasAuthorship W4295163469A5048168479 @default.
• W4295163469 hasAuthorship W4295163469A5057715582 @default.
• W4295163469 hasBestOaLocation W42951634692 @default.
• W4295163469 hasConcept C119857082 @default.
• W4295163469 hasConcept C132459708 @default.
• W4295163469 hasConcept C134306372 @default.
• W4295163469 hasConcept C147597530 @default.
• W4295163469 hasConcept C178790620 @default.
• W4295163469 hasConcept C185592680 @default.
• W4295163469 hasConcept C2781442258 @default.
• W4295163469 hasConcept C33923547 @default.
• W4295163469 hasConcept C41008148 @default.
• W4295163469 hasConceptScore W4295163469C119857082 @default.
• W4295163469 hasConceptScore W4295163469C132459708 @default.
• W4295163469 hasConceptScore W4295163469C134306372 @default.
• W4295163469 hasConceptScore W4295163469C147597530 @default.
• W4295163469 hasConceptScore W4295163469C178790620 @default.
• W4295163469 hasConceptScore W4295163469C185592680 @default.
• W4295163469 hasConceptScore W4295163469C2781442258 @default.
• W4295163469 hasConceptScore W4295163469C33923547 @default.
• W4295163469 hasConceptScore W4295163469C41008148 @default.
• W4295163469 hasIssue "9" @default.
• W4295163469 hasLocation W42951634691 @default.
• W4295163469 hasLocation W42951634692 @default.
• W4295163469 hasLocation W42951634693 @default.
• W4295163469 hasLocation W42951634694 @default.
• W4295163469 hasOpenAccess W4295163469 @default.
• W4295163469 hasPrimaryLocation W42951634691 @default.

• next