Results 11 to 20 of about 770,458 (344)

3D Conformational Generative Models for Biological Structures Using Graph Information-Embedded Relative Coordinates

Molecules, 2022
Developing molecular generative models for directly generating 3D conformation has recently become a hot research area. Here, an autoencoder based generative model was proposed for molecular conformation generation. A unique feature of our method is that
Mingyuan Xu, Weifeng Huang, Min Xu, Jinping Lei, Hongming Chen   +4 more
doaj   +1 more source

Functionalized 3-(5-aryloxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)-1-(4-substituted-phenyl)prop-2-en-1-ones: synthetic pathway, and the structures of six examples

Acta Crystallographica Section E: Crystallographic Communications, 2020
Five examples each of 3-(5-aryloxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)-1-[4-(prop-2-yn-1-yloxy)phenyl]prop-2-en-1-ones and the corresponding 1-(4-azidophenyl)-3-(5-aryloxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)prop-2-en-1-ones have been synthesized in a ...
Haruvegowda Kiran Kumar, Hemmige S. Yathirajan, Asma, Nagaraja Manju, Balakrishna Kalluraya, Ravindranath S. Rathore, Christopher Glidewell   +6 more
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Theoretical Study of Some Nitrososulfamide Compounds with Antitumor Activity

Molecules, 2004
The lowest-energy conformations of four 2-chloroethylnitrososulfamides were determined using the MM+ molecular mechanics method as implemented in Hyperchem 6.0. Some of the calculated structural parameters, angles and bonds lengths were compared with the
Madi Fatiha, Seridi Soumeya, Khatmi Djameleddine   +2 more
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Structural investigation of N-[2-(4-fluoro-3-phenoxybenzoyl)hydrazinecarbothioyl]benzamide and N-[2-(4-fluoro-3-phenoxybenzoyl)hydrazinecarbothioyl]-4-methoxybenzamide

Acta Crystallographica Section E: Crystallographic Communications, 2021
The compound N-[2-(4-fluoro-3-phenoxybenzoyl)hydrazinecarbothioyl]benzamide, C21H16FN3O3S, crystallizes in the monoclinic centrosymmetric space group P21/c and its molecular conformation is stabilized via an intramolecular N—H...O hydrogen bond.
Dhananjay Dey, I. Shruti, Deepak Chopra, T. P. Mohan   +3 more
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Molecular modeling of an antigenic complex between a viral peptide and a class I major histocompatibility glycoprotein [PDF]

, 1992
Computer simulation of the conformations of short antigenic peptides (&lo residues) either free or bound to their receptor, the major histocompatibility complex (MHC)- encoded glycoprotein H-2 Ld, was employed to explain experimentally determined ...
Allen, Babbit, Bjorkman, Buus, Chen, Cramer, Del Val, DeLisi, Falk, Fauchère, Garrett, Jorgensen, Kidera, Kourilsky, Krug, Lambert, Lambert, Lambert, Margalit, Maryanski, Owen, Reddehase, Reddehase, Reddehase, Rötzschke, Saper, Schwartz, Serrano, Sette, Tirado-Rives, Townsend, Townsend, Townsend, Unanue, Van Bleek, Weiner, Wendoloski, Wold, Zinkernagel   +38 more
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Three closely related 1-[(1,3-benzodioxol-5-yl)methyl]-4-(halobenzoyl)piperazines: similar molecular structures but different intermolecular interactions

Acta Crystallographica Section E: Crystallographic Communications, 2019
In each of the compounds 1-[(1,3-benzodioxol-5-yl)methyl]-4-(3-fluorobenzoyl)piperazine, C19H19FN2O3 (I), 1-[(1,3-benzodioxol-5-yl)methyl]-4-(2,6-difluorobenzoyl)piperazine, C19H18F2N2O3 (II), and 1-[(1,3-benzodioxol-5-yl)methyl]-4-(2,4-dichlorobenzoyl ...
Ninganayaka Mahesha, Belakavadi K. Sagar, Hemmige S. Yathirajan, Tetsundo Furuya, Tomoyuki Haraguchi, Takashiro Akitsu, Christopher Glidewell   +6 more
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Modeling of Ultrasound-Assisted Extraction, Chemical Composition, Antioxidant Activity, Rheological Aspects, and Biological Properties of “Barhang-e-Kabir” Mucilage [PDF]

Iranian Journal of Chemistry & Chemical Engineering, 2021
In this study, response surface methodology (RSM) was used to investigate the influence of independent process parameters including water to seed ratio (g/g), temperature (°C), time (min), and ultrasonic intensity (%) on the extraction yield of “Barhang ...
Behrooz Alizadeh Behbahani, Abbas Ali Imani Fooladi   +1 more
doaj   +1 more source

Identifying the protein folding nucleus using molecular dynamics [PDF]

, 2000
Molecular dynamics simulations of folding in an off-lattice protein model reveal a nucleation scenario, in which a few well-defined contacts are formed with high probability in the transition state ensemble of conformations.
Buldyrev, Sergey V., Dokholyan, Nikolay V., Shakhnovich, Eugene I., Stanley, Harry E.   +3 more
core   +1 more source

Crystal structures of two C,N-disubstituted acetamides: 2-(4-chlorophenyl)-N-(2-iodophenyl)acetamide and 2-(4-chlorophenyl)-N-(pyrazin-2-yl)acetamide

Acta Crystallographica Section E: Crystallographic Communications, 2016
In the crystal of 2-(4-chlorophenyl)-N-(2-iodophenyl)acetamide, C14H11ClINO, molecules are linked by a combination of N—H...O and C—H...O hydrogen bonds to form a C(4)C(4)[R21(7)] chain of rings and chains of this type are linked by a combination of C—Cl.
Badiadka Narayana, Hemmige S. Yathirajan, Ravindranath Rathore, Christopher Glidewell   +3 more
doaj   +1 more source

Molecular dynamics of 18-crown-6 complexes with alkali-metal cations and urea: Prediction of their conformations and comparison with data from the cambridge structural database [PDF]

, 1993
Complexes of 18-crown-6 with alkali-metal cations (Na+, K+, and Rb+), urea, and the uncomplexed crown ether were studied in vacuo with the molecular dynamics method. Conformational data from these calculations (simulation times in the range from 6-15 ns)
Briels, W.J., Feil, D., Harkema, S., Leuwerink, F.T.H.   +3 more
core   +3 more sources