FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W3184710447> ?p ?o ?g. }

• W3184710447 abstract "Abstract We present a data set from a first-principles study of amino-methylated and acetylated (capped) dipeptides of the 20 proteinogenic amino acids – including alternative possible side chain protonation states and their interactions with selected divalent cations (Ca 2+ , Mg 2+ and Ba 2+ ). The data covers 21,909 stationary points on the respective potential-energy surfaces in a wide relative energy range of up to 4 eV (390 kJ/mol). Relevant properties of interest, like partial charges, were derived for the conformers. The motivation was to provide a solid data basis for force field parameterization and further applications like machine learning or benchmarking. In particular the process of creating all this data on the same first-principles footing, i.e. density-functional theory calculations employing the generalized gradient approximation with a van der Waals correction, makes this data suitable for first principles data-driven force field development. To make the data accessible across domain borders and to machines, we formalized the metadata in an ontology." @default.
• W3184710447 created "2021-08-02" @default.
• W3184710447 creator A5001414818 @default.
• W3184710447 creator A5002969203 @default.
• W3184710447 creator A5034095934 @default.
• W3184710447 date "2022-06-17" @default.
• W3184710447 modified "2023-10-18" @default.
• W3184710447 title "Better force fields start with better data: A data set of cation dipeptide interactions" @default.
• W3184710447 cites W1482585805 @default.
• W3184710447 cites W1540857683 @default.
• W3184710447 cites W1964567402 @default.
• W3184710447 cites W1965984445 @default.
• W3184710447 cites W1967905902 @default.
• W3184710447 cites W1974667766 @default.
• W3184710447 cites W1976161355 @default.
• W3184710447 cites W1978415097 @default.
• W3184710447 cites W1980075189 @default.
• W3184710447 cites W1981368803 @default.
• W3184710447 cites W1987981639 @default.
• W3184710447 cites W1990678204 @default.
• W3184710447 cites W1991412523 @default.
• W3184710447 cites W1992604933 @default.
• W3184710447 cites W2007762535 @default.
• W3184710447 cites W2008853477 @default.
• W3184710447 cites W2009218781 @default.
• W3184710447 cites W2013145865 @default.
• W3184710447 cites W2013199885 @default.
• W3184710447 cites W2018674598 @default.
• W3184710447 cites W2019448081 @default.
• W3184710447 cites W2021088564 @default.
• W3184710447 cites W2021520922 @default.
• W3184710447 cites W2022085321 @default.
• W3184710447 cites W2024691871 @default.
• W3184710447 cites W2029678272 @default.
• W3184710447 cites W2030303558 @default.
• W3184710447 cites W2032044839 @default.
• W3184710447 cites W2040809566 @default.
• W3184710447 cites W2044928940 @default.
• W3184710447 cites W2044940178 @default.
• W3184710447 cites W2051381895 @default.
• W3184710447 cites W2059885388 @default.
• W3184710447 cites W2064142965 @default.
• W3184710447 cites W2066956770 @default.
• W3184710447 cites W2067687494 @default.
• W3184710447 cites W2070677527 @default.
• W3184710447 cites W2071955309 @default.
• W3184710447 cites W2078511427 @default.
• W3184710447 cites W2096326804 @default.
• W3184710447 cites W2107029002 @default.
• W3184710447 cites W2116124083 @default.
• W3184710447 cites W2117000100 @default.
• W3184710447 cites W2119607070 @default.
• W3184710447 cites W2127522551 @default.
• W3184710447 cites W2127637467 @default.
• W3184710447 cites W2131288855 @default.
• W3184710447 cites W2143534614 @default.
• W3184710447 cites W2148424525 @default.
• W3184710447 cites W2157886206 @default.
• W3184710447 cites W2163652977 @default.
• W3184710447 cites W2169336369 @default.
• W3184710447 cites W2172216479 @default.
• W3184710447 cites W2261812172 @default.
• W3184710447 cites W2302501749 @default.
• W3184710447 cites W2325996472 @default.
• W3184710447 cites W2335032098 @default.
• W3184710447 cites W2340901572 @default.
• W3184710447 cites W2541404351 @default.
• W3184710447 cites W2555557834 @default.
• W3184710447 cites W2557113729 @default.
• W3184710447 cites W2742271598 @default.
• W3184710447 cites W2749087070 @default.
• W3184710447 cites W2766033847 @default.
• W3184710447 cites W2788703071 @default.
• W3184710447 cites W2788873578 @default.
• W3184710447 cites W2790580607 @default.
• W3184710447 cites W2791904540 @default.
• W3184710447 cites W2793120937 @default.
• W3184710447 cites W2949223833 @default.
• W3184710447 cites W2963875631 @default.
• W3184710447 cites W2983551620 @default.
• W3184710447 cites W2987583146 @default.
• W3184710447 cites W2988839538 @default.
• W3184710447 cites W3092570665 @default.
• W3184710447 cites W3101055521 @default.
• W3184710447 cites W3101941206 @default.
• W3184710447 cites W3102994515 @default.
• W3184710447 cites W3105621768 @default.
• W3184710447 cites W3106010372 @default.
• W3184710447 cites W3106042047 @default.
• W3184710447 cites W4229811844 @default.
• W3184710447 doi "https://doi.org/10.1038/s41597-022-01297-3" @default.
• W3184710447 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/35715420" @default.
• W3184710447 hasPublicationYear "2022" @default.
• W3184710447 type Work @default.
• W3184710447 sameAs 3184710447 @default.
• W3184710447 citedByCount "4" @default.
• W3184710447 countsByYear W31847104472021 @default.
• W3184710447 countsByYear W31847104472022 @default.
• W3184710447 countsByYear W31847104472023 @default.
• W3184710447 crossrefType "journal-article" @default.

• next