Results 11 to 20 of about 754,388 (280)
Molecular Gas Phase Conformational Ensembles
Journal of Chemical Information and Modeling, 2023 Abstract. Accurately determining the global minima of a molecular structure is important in diverse scientific fields, including drug design, materials science, and chemical synthesis. Conformational search engines serve as valuable tools for exploring the extensive conformational space of molecules and identifying energetically favorable conformations.
Susanta Das, Kenneth M. Merz
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Reversible mechanical control of molecular conformation. [PDF]
Commun Chem, 2020 Controlling molecular conformation through macroscopic mechanical stimulus may have applications in chiroptical devices, but achieving this in a 3D material is challenging. Now, a quantitative relationship between stretching of an elastomer and reversible conformational changes of a crosslinked molecule has been established.
Bissette AJ.
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CONFORMATIONAL TRANSITIONS IN MOLECULAR SYSTEMS [PDF]
Path Integrals — New Trends and Perspectives, 2008 Proteins are the "work horses" in biological systems. In almost all functions specific proteins are involved. They control molecular transport processes, stabilize the cell structure, enzymatically catalyze chemical reactions; others act as molecular motors in the complex machinery of molecular synthetization processes.
Bachmann, Michael, Janke, Wolfhard
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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 +2 more
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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 +3 more
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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. +3 more
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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 +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 +1 more
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Molecular Actuators in Action: Electron-Transfer-Induced Conformation Transformation in Cofacially Arrayed Polyfluorenes [PDF]
, 2018 There is much current interest in the design of molecular actuators, which undergo reversible, controlled motion in response to an external stimulus (light, heat, oxidation, etc.).
Cai, Sheng +7 more
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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 +3 more
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