نتائج البحث

Design and Synthesis of D 3 R Bitopic Ligands with Flexible Secondary Binding Fragments: Radioligand Binding and Computational Chemistry Studies.

• Authors : Tian GL; Division of Nuclear Medicine and Clinical Molecular Imaging, Department of Radiology, Perelman School of Medicine, University of Pennsylvania, Philadelphia, PA 19104, USA.; Hsieh CJ

Subjects: Computational Chemistry* ; Nitrogen*; Ligands

• Source: Molecules (Basel, Switzerland) [Molecules] 2023 Dec 24; Vol. 29 (1). Date of Electronic Publication: 2023 Dec 24.Publisher: MDPI Country of Publication: Switzerland NLM ID: 100964009 Publication Model: Electronic Cited Medium: Internet ISSN: 1420-3049

تفاصيل العنوان

The comparison of the speed of solving chemistry calculation tasks in the traditional way and with the use of ICT.

• Authors : Dojer B; .; Šorgo A

Subjects: Students* ; Computational Chemistry*; Humans

• Source: Acta chimica Slovenica [Acta Chim Slov] 2023 Dec 04; Vol. 70 (4), pp. 690-698. Date of Electronic Publication: 2023 Dec 04.Publisher: Slovenian Chemical Society Country of Publication: Slovenia NLM ID: 101247110 Publication Model: Electronic Cited Medium: Internet ISSN:

تفاصيل العنوان

The Inhibition Activity of Natural Methoxyflavonoid from Inula britannica on Soluble Epoxide Hydrolase and NO Production in RAW264.7 Cells.

• Authors : Kim, Jang Hoon¹ (AUTHOR) ; Han, Kyung-Sook¹ (AUTHOR) ; Lee, Eun-Song¹ (AUTHOR)

• Source: International Journal of Molecular Sciences. Apr2024, Vol. 25 Issue 8, p4357. 11p.

تفاصيل العنوان

Unveiling geniposide from Paederia foetida as a potential antihypertensive treatment: an integrated approach involving in vivo and computational methods.

• Authors : Koley, Chanchal¹ (AUTHOR); Mondal, Arijit² (AUTHOR); Dey, Suddhsattya² (AUTHOR)

• Source: Future Journal of Pharmaceutical Sciences. 4/9/2024, Vol. 10 Issue 1, p1-17. 17p.

تفاصيل العنوان

PAE viewer: a webserver for the interactive visualization of the predicted aligned error for multimer structure predictions and crosslinks.

• Authors : Elfmann C; Department of General Microbiology, Georg-August-University Göttingen, GZMB, 37077 Göttingen, Germany.; Stülke J

Subjects: Computational Chemistry*/Computational Chemistry*/Computational Chemistry*/methods ; Models, Molecular* ; Proteins*/Proteins*/Proteins*/chemistry

• Source: Nucleic acids research [Nucleic Acids Res] 2023 Jul 05; Vol. 51 (W1), pp. W404-W410.Publisher: Oxford University Press Country of Publication: England NLM ID: 0411011 Publication Model: Print Cited Medium: Internet ISSN:

تفاصيل العنوان

Improved Approach for ab Initio Calculations of Rate Coefficients for Secondary Reactions in Acrylate Free-Radical Polymerization.

• Authors : Lugo, Fernando A.¹ (AUTHOR) ; Edeleva, Mariya² (AUTHOR) ; Van Steenberge, Paul H. M.¹ (AUTHOR)

Subjects: *AB-initio calculations; *ADDITION polymerization; *COMPUTATIONAL chemistry

• Source: Polymers (20734360). Apr2024, Vol. 16 Issue 7, p872. 32p.

تفاصيل العنوان

Exploring Geometrical, Electronic and Spectroscopic Properties of 2-Nitroimidazole-Based Radiopharmaceuticals via Computational Chemistry Methods.

• Authors : Crișan, George^1,2 (AUTHOR) ; Stan, Ștefan¹ (AUTHOR) ; Chiș, Vasile^1,3 (AUTHOR)

Subjects: *SINGLE-photon emission computed tomography; *CONFORMATIONAL analysis; *COMPUTATIONAL chemistry

• Source: Molecules. Apr2024, Vol. 29 Issue 7, p1505. 19p.

تفاصيل العنوان

Review of Recent Computational Research on the Adsorption of PFASs with a Variety of Substrates.

• Authors : Minervino, Alfonso¹ (AUTHOR) ; Belfield, Kevin D.¹ (AUTHOR)

Subjects: *DENSITY functional theory; *MOLECULAR dynamics; *ADSORPTION

• Source: International Journal of Molecular Sciences. Mar2024, Vol. 25 Issue 6, p3445. 22p.

تفاصيل العنوان

Design of Molecularly Imprinted Polymers Using Supercritical Carbon Dioxide Technology.

• Authors : Furtado, Ana I.^1,2 (AUTHOR) ; Bonifácio, Vasco D. B.^2,3 (AUTHOR); Viveiros, Raquel¹ (AUTHOR)

Subjects: *IMPRINTED polymers; *SUPERCRITICAL carbon dioxide; *ANALYTICAL chemistry

• Source: Molecules. Mar2024, Vol. 29 Issue 5, p926. 14p.

تفاصيل العنوان

Decoding Chemical Processes: The Power of Data-Driven Descriptors

• Authors : Morán González, Lucía; University/Department: Universitat Rovira i Virgili. Departament de Química Analítica i Química Orgànica; ...

Subjects: Química computacional; Descriptors químics; Anàlisi de dades

• Source: TDX (Tesis Doctorals en Xarxa)

تفاصيل العنوان