Results 51 to 60 of about 335,422 (272)

Machine Learning Yield Prediction from NiCOlit, a Small-Size Literature Data Set of Nickel Catalyzed C-O Couplings.

Journal of the American Chemical Society, 2022
Synthetic yield prediction using machine learning is intensively studied. Previous work has focused on two categories of data sets: high-throughput experimentation data, as an ideal case study, and data sets extracted from proprietary databases, which ...
Jules Schleinitz, Maxime Langevin, Yanis Smail, Benjamin Wehnert, Laurence Grimaud, R. Vuilleumier   +5 more
semanticscholar   +1 more source

Machine Learning for Observables: Reactant to Product State Distributions for Atom-Diatom Collisions

, 2020
Machine learning-based models to predict product state distributions from a distribution of reactant conditions for atom-diatom collisions are presented and quantitatively tested.
Arnold, Julian, Bemish, Raymond J., Koner, Debasish, Käser, Silvan, Meuwly, Markus, Singh, Narendra   +5 more
core   +1 more source

A one dimensional model for the prediction of extraction yields in a two phases modified twin-screw extruder [PDF]

, 2002
Solid/liquid extraction is performed on raw plant substrate with a modified twin-screw extruder (TSE) used as a thermo-mecanochemical reactor. Visual observations and experimental residence time distributions (RTD) are used to develop a solid transport ...
Altamore, C. Gourdon, Isobe, L. Prat, L. Rigal, N'Diaye, P. Guiraud, Prat, Sjötröm, Tayeb   +9 more
core   +2 more sources

Are we close to the QGP? - Hadrochemical vs. microscopic analysis of particle production in ultrarelativistic heavy ion collisions [PDF]

, 1997
Ratios of hadronic abundances are analyzed for pp and nucleus-nucleus collisions at sqrt(s)=20 GeV using the microscopic transport model UrQMD. Secondary interactions significantly change the primordial hadronic cocktail of the system.
A. Jahns, A. Jahns, C. Greiner, C. Spieles, C. Spieles, D. D. Bari, D. Hahn, D. Hahn, E. Andersen, E. Andersen, F. Becattini, G. Peilert, G. S. F. Stephans, H. Appelshäuser, H. Sorge, H. Sorge, H. Stöcker, H. Stöcker, H. Stöcker, H. W. Barz, H. Weber, J. Aichelin, J. Barrette, J. Barrette, J. Cleymans, J. Cleymans, J. Cleymans, J. Konopka, J. Letessier, J. Letessier, J. Rafelski, J. Rafelski, J. Rafelski, J. Sollfrank, J. T. Mitchell, L. Gerland, L. Neise, M. Belkacem, M. Bleicher, M. Brandstetter, M. Gadzicki, M. Murray, P. Braun-Munzinger, P. Braun-Munzinger, P. Braun-Munzinger, P. Koch, R. Stock, S. A. Bass, S. A. Bass, S. Abatzis, S. E. Eiseman, S. E. Eiseman, S. Nishimura, S. Soff, T. Abbott, V. Topor Pop, W. Greiner   +56 more
core   +2 more sources

Structural insights into lacto‐N‐biose I recognition by a family 32 carbohydrate‐binding module from Bifidobacterium bifidum

FEBS Letters, EarlyView.
Bifidobacterium bifidum establishes symbiosis with infants by metabolizing lacto‐N‐biose I (LNB) from human milk oligosaccharides (HMOs). The extracellular multidomain enzyme LnbB drives this process, releasing LNB via its catalytic glycoside hydrolase family 20 (GH20) lacto‐N‐biosidase domain.
Xinzhe Zhang, Naoki Sunagawa, Toma Kashima, Kiyohiko Igarashi, Akimasa Miyanaga, Shinya Fushinobu   +5 more
wiley   +1 more source

Molecular bases of circadian magnesium rhythms across eukaryotes

FEBS Letters, EarlyView.
Circadian rhythms in intracellular [Mg2+] exist across eukaryotic kingdoms. Central roles for Mg2+ in metabolism suggest that Mg2+ rhythms could regulate daily cellular energy and metabolism. In this Perspective paper, we propose that ancestral prokaryotic transport proteins could be responsible for mediating Mg2+ rhythms and posit a feedback model ...
Helen K. Feord, Gerben van Ooijen
wiley   +1 more source

Peptide‐based ligand antagonists block a Vibrio cholerae adhesin

FEBS Letters, EarlyView.
The structure of a peptide‐binding domain of the Vibrio cholerae adhesin FrhA was solved by X‐ray crystallography, revealing how the inhibitory peptide AGYTD binds tightly at its Ca2+‐coordinated pocket. Structure‐guided design incorporating D‐amino acids enhanced binding affinity, providing a foundation for developing anti‐adhesion therapeutics ...
Mingyu Wang, Grace Du, Charity Yongo‐Luwawa, Angelina Lu, Brett Kinrade, Kim Munro, Karl E. Klose, William D. Lubell, Peter Davies, Shuaiqi Guo   +9 more
wiley   +1 more source

Prediction of transition state structures of gas-phase chemical reactions via machine learning

Nature Communications, 2023
Obtaining good initial structures is the main challenge for the computational study of transition states. Here, fast and accurate predictions for transition state of gas phase reactions are achieved by machine learning based on interatomic distances. The
Sunghwan Choi
semanticscholar   +1 more source

Disordered but rhythmic—the role of intrinsic protein disorder in eukaryotic circadian timing

FEBS Letters, EarlyView.
Unstructured domains known as intrinsically disordered regions (IDRs) are present in nearly every part of the eukaryotic core circadian oscillator. IDRs enable many diverse inter‐ and intramolecular interactions that support clock function. IDR conformations are highly tunable by post‐translational modifications and environmental conditions, which ...
Emery T. Usher, Jacqueline F. Pelham
wiley   +1 more source

Activation of Water by Pentavalent Actinide Dioxide Cations: Characteristic Curium Revealed by a Reactivity Turn after Americium. [PDF]

, 2019
Swapping of an oxygen atom of water with that of a pentavalent actinide dioxide cation, AnO2+ also called an "actinyl", requires activation of an An-O bond. It was previously found that such oxo exchange in the gas phase occurs for the first two actinyls,
Dau, Phuong Diem, Dixon, David A, Gibson, John K, Jian, Tian, Peterson, Kirk A, Shuh, David K, Vasiliu, Monica   +6 more
core