Search Results - "Shub L"

MIC: A deep learning tool for assigning ions and waters in cryo-EM and crystal structures.

Authors: Shub L Liu W Skiniotis G et al.

Source: Nature communications [Nat Commun] 2025 Jul 04; Vol. 16 (1), pp. 6182. Date of Electronic Publication: 2025 Jul 04.

Publication Type: Journal Article

Journal Info: Publisher: Nature Pub. Group Country of Publication: England NLM ID: 101528555 Publication Model: Electronic Cited Medium: Internet ISSN: 2041-1723 (Electronic) Linking ISSN: 20411723 NLM ISO Abbreviation: Nat Commun Subsets: MEDLINE

Superwater as a generative AI framework to predict water molecule positions on protein structures.

Authors: Kuang, Xiaohan Liu, Yunchao Lance Lin, Xiaobo et al.

Source: Communications Chemistry. 12/18/2025, Vol. 8 Issue 1, p1-10. 10p.

Aryl-Boroxazolidones with Low In Vitro Neurotoxicity and Alleviative Effects on MPTP-Induced Parkinsonism in Mice.

Authors: Abad-García, Antonio Bello, Martiniano Hernández-Rodríguez, Maricarmen et al.

Source: Biomolecules (2218-273X). Apr2026, Vol. 16 Issue 4, p494. 16p.

PlaceWaters: Real-time, explicit interface water sampling during Rosetta ligand docking.

Authors: Smith ST Shub L Meiler J

Source: PloS one [PLoS One] 2022 May 31; Vol. 17 (5), pp. e0269072. Date of Electronic Publication: 2022 May 31 (Print Publication: 2022).

Publication Type: Journal Article; Research Support, U.S. Gov't, Non-P.H.S.; Research Support, N.I.H., Extramural; Research Support, Non-U.S. Gov't

Journal Info: Publisher: Public Library of Science Country of Publication: United States NLM ID: 101285081 Publication Model: eCollection Cited Medium: Internet ISSN: 1932-6203 (Electronic) Linking ISSN: 19326203 NLM ISO Abbreviation: PLoS One Subsets: MEDLINE

The Role of Structural Bioinformatics in Understanding Tumor Necrosis Factor α-Interacting Protein Mechanisms in Chronic Inflammatory Diseases: A Review.

Authors: Bastos, Luana Luiza Mariano, Diego Lemos, Rafael Pereira et al.

Source: Immuno. Mar2024, Vol. 4 Issue 1, p14-42. 29p.

Fingerprinting Interactions between Proteins and Ligands for Facilitating Machine Learning in Drug Discovery.

Authors: Li, Zoe Huang, Ruili Xia, Menghang et al.

Source: Biomolecules (2218-273X). Jan2024, Vol. 14 Issue 1, p72. 12p.

Effect of Deoxidizing and Alloying Routes on the Evolution of Non-Metallic Inclusions in 55SiCr Spring Steel.

Authors: Liu, Jinwen Tang, Haiyan Guo, Luzhao et al.

Source: Metals (2075-4701); Sep2022, Vol. 12 Issue 9, p1531-N.PAG, 15p

Structural insights into coffee bitter taste perception by TAS2R43 receptor.

Authors: Kim Y Gumpper RH Zhuang Y et al.

Source: Nature structural & molecular biology [Nat Struct Mol Biol] 2026 Apr; Vol. 33 (4), pp. 701-710. Date of Electronic Publication: 2026 Apr 20.

Publication Type: Journal Article

Journal Info: Publisher: Nature Pub. Group Country of Publication: United States NLM ID: 101186374 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1545-9985 (Electronic) Linking ISSN: 15459985 NLM ISO Abbreviation: Nat Struct Mol Biol Subsets: MEDLINE

The structure and dynamics of water molecule networks underlie catalytic efficiency in a glycoside exo-hydrolase.

Authors: Luang, Sukanya Fernández-Luengo, Xavier Streltsov, Victor A. et al.

Source: Communications Biology. 5/10/2025, p1-17. 17p.

A new strategy for Cas protein recognition based on graph neural networks and SMILES encoding.

Authors: Chen, Gaoxiang Hou, Liya Li, Zhanwei et al.

Source: Scientific Reports. 4/30/2025, Vol. 15 Issue 1, p1-21. 21p.

Structural analysis reveals that water molecules mediate self-activation of GPR99.

Authors: Xiao M Bao X Guo Y et al.

Source: Communications biology [Commun Biol] 2026 Jan 30; Vol. 9 (1). Date of Electronic Publication: 2026 Jan 30.

Publication Type: Journal Article

Journal Info: Publisher: Nature Publishing Group UK Country of Publication: England NLM ID: 101719179 Publication Model: Electronic Cited Medium: Internet ISSN: 2399-3642 (Electronic) Linking ISSN: 23993642 NLM ISO Abbreviation: Commun Biol Subsets: MEDLINE

Substrate Recognition Properties from an Intermediate Structural State of the UreA Transporter.

Authors: Sanguinetti, Manuel Silva Santos, Lucianna Helene Dourron, Juliette et al.

Source: International Journal of Molecular Sciences. Dec2022, Vol. 23 Issue 24, p16039. 17p.

Waste Water Treatment Using Piezoelectric Materials: A Review on Piezo-photocatalysis.

Authors: Singh, Karambir Verma, Ritesh Chauhan, Ankush et al.

Source: Topics in Catalysis. Sep2024, Vol. 67 Issue 17/18, p1101-1128. 28p.

Psychedelic therapy: a paradigm shift in treating neuropsychiatric disorders.

Authors: Jin M Ji X Liu X et al.

Source: Science China. Life sciences [Sci China Life Sci] 2025 Nov 14. Date of Electronic Publication: 2025 Nov 14.

Publication Type: Journal Article

Journal Info: Publisher: Science China Press, co-published with Springer Country of Publication: China NLM ID: 101529880 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1869-1889 (Electronic) Linking ISSN: 16747305 NLM ISO Abbreviation: Sci China Life Sci Subsets: MEDLINE

Structural interaction fingerprints and machine learning for predicting and explaining binding of small molecule ligands to RNA.

Authors: Szulc, Natalia A Mackiewicz, Zuzanna Bujnicki, Janusz M et al.

Source: Briefings in Bioinformatics. Jul2023, Vol. 24 Issue 4, p1-11. 11p.

Microstructure of Complex Silicon-containing Modifier.

Authors: Ermakova, V. P. Smirnova, V. G. Melchakov, S. Yu. et al.

Source: KnE Materials Science. 03/17/2019, p254-262. 9p.

Method of Changing the Structure of Cast Fe-Al Alloys By Inputting Titanium-containing Modifiers.

Authors: Melchakov, S. Yu. Smirnova, V. G. Ermakova, V. P. et al.

Source: KnE Materials Science. 03/17/2019, p221-230. 10p.

A new visible driven nanocomposite including Ti-substituted polyoxometalate/TiO2: synthesis, characterization, photodegradation of azo dye process optimization by RSM and specific removal rate calculations.

Authors: Rafiee, Ezzat Noori, Elham Zinatizadeh, Ali Akbar et al.

Source: Journal of Materials Science: Materials in Electronics; Dec2018, Vol. 29 Issue 24, p20668-20679, 12p

BOUNDARY BEHAVIOR OF INTERIOR POINT ALGORITHMS IN LINEAR PROGRAMMING.

Authors: Megiddo, Nimrod Shub, Michael

Source: Mathematics of Operations Research (INFORMS). Feb89, Vol. 14 Issue 1, p97-146. 50p.

A new visible driven nanocomposite including Ti-substituted polyoxometalate/TiO2: synthesis, characterization, photodegradation of azo dye process optimization by RSM and specific removal rate calculations.

Authors: Rafiee, Ezzat Noori, Elham Zinatizadeh, Ali Akbar et al.

Source: Journal of Materials Science: Materials in Electronics. Dec2018, Vol. 29 Issue 24, p20668-20679. 12p.

Subjects: Titanium oxides, Polyoxometalates, Photocatalytic oxidation, Visible spectra, Photodegradation