Results 11 to 20 of about 496,088 (311)
Singularities in Molecular Conformation
Crystal Growth & Design, 2015 The intramolecular coupling between molecular groups leads to singularities in the molecular conformation, acting like a switch in a molecular-scale rotor.
Szymon Sobczak (1493101) +1 more
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Auto-Encoding Molecular Conformations
CoRR, 2021 In this work we introduce an Autoencoder for molecular conformations. Our proposed model converts the discrete spatial arrangements of atoms in a given molecular graph (conformation) into and from a continuous fixed-sized latent representation. We demonstrate that in this latent representation, similar conformations cluster together while distinct ...
Robin Winter +2 more
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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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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 +6 more
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Macromolecular conformation of chitosan in dilute solution: A new global hydrodynamic approach [PDF]
, 2009 Chitosans of different molar masses were prepared by storing freshly prepared samples for up to 6 months at either 4, 25 or 40 °C. The weight-average molar masses, Mw and intrinsic viscosities, [η] were then measured using size exclusion chromatography
Adams, G. G. +4 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 +2 more
doaj +1 more source
Molecular Information Technology [PDF]
, 2005 Molecular materials are endowed with unique properties of unrivaled potential for high density integration of computing systems. Present applications of molecules range from organic semiconductor materials for low-cost circuits to genetically modified ...
Zauner, Klaus-Peter, Klaus-Peter Zauner
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Direct Molecular Conformation Generation
Trans. Mach. Learn. Res., 2022 Molecular conformation generation aims to generate three-dimensional coordinates of all the atoms in a molecule and is an important task in bioinformatics and pharmacology. Previous methods usually first predict the interatomic distances, the gradients of interatomic distances or the local structures (e.g., torsion angles) of a molecule, and then ...
Jinhua Zhu 0001 +11 more
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Conformation of the Mineralocorticoid Receptor N-terminal Domain: Evidence for Induced and Stable Structure [PDF]
, 2010 The mineralocorticoid receptor (MR) binds the steroid hormones aldosterone and cortisol and has an important physiological role in the control of salt homeostasis.
Fischer, Katharina +14 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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