Results 41 to 50 of about 4,764,380 (406)
A supramolecular proposal of lignin structure and its relation with the wood properties
Anais da Academia Brasileira de Ciências, 2009 In spite of the great importance of cellulose the lignin is considered the second most abundant substance of the wood. However, little attention has been given it, mainly to wood properties. The lignin as well as other structural compounds (cellulose and
Heber S. Abreu +5 more
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, 2010 The title compound, [systematic name: 5a-acetoxymethyl-3-isopropyl-8-methyl-1,2,3,3a,4,5,5a,6,7,10,10a,10b-dodecahydro-7,10-endo-epidioxycyclohepta[e]indene-3a-carboxylic acid], C22H32O6 (I), is closely related to methyl 5a-acetoxymethyl-3-isopropyl-8 ...
Albanez, Joselyn +4 more
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Molecular dynamics studies of the conformation of sorbitol [PDF]
Carbohydrate Research, 2009 Molecular dynamics simulations of a 3 molal aqueous solution of D-sorbitol (also called D-glucitol) have been performed at 300 K, as well as at two elevated temperatures to promote conformational transitions. In principle, sorbitol is more flexible than glucose since it does not contain a constraining ring.
Lerbret A. +6 more
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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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Pre-training of Molecular GNNs via Conditional Boltzmann Generator [PDF]
arXiv, 2023 Learning representations of molecular structures using deep learning is a fundamental problem in molecular property prediction tasks. Molecules inherently exist in the real world as three-dimensional structures; furthermore, they are not static but in continuous motion in the 3D Euclidean space, forming a potential energy surface.
arxiv
Acta Crystallographica Section E: Crystallographic Communications, 2020 Two new substituted propanedioate esters have been synthesized using a three-component solvent-free thermal reaction between diethyl propanedioate (diethyl malonate), 5-chloro-3-methyl-1-phenyl-1H-pyrazole-4-carbaldehyde and an aryl azide, forming two ...
Tharangini K. Shreekanth +4 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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Measuring the mechanical properties of molecular conformers [PDF]
Nature Communications, 2015 AbstractScanning probe-actuated single molecule manipulation has proven to be an exceptionally powerful tool for the systematic atomic-scale interrogation of molecular adsorbates. To date, however, the extent to which molecular conformation affects the force required to push or pull a single molecule has not been explored.
Jarvis, S. P. +5 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
Acta Crystallographica Section E: Crystallographic Communications, 2020 Fifteen 4-(2-methoxyphenyl)piperazin-1-ium salts containing organic anions have been prepared and structurally characterized. In the isostructural 4-chlorobenzoate and 4-bromobenzoate salts, C11H17N2O+·C7H4ClO2− (I) and C11H17N2O+·C7H4BrO2− (II), and the
Chayanna Harish Chinthal +5 more
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