Results 41 to 50 of about 3,781,135 (297)
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 Jr.
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Molecular dynamics as an approach to study prion protein misfolding and the effect of pathogenic mutations [PDF]
, 2011 Computer simulation of protein dynamics offers unique high-resolution information that complements experiment. Using experimentally derived structures of the natively folded prion protein (PrP), physically realistic dynamics and conformational changes ...
Valerie Daggett +3 more
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Acta Crystallographica Section E: Crystallographic Communications, 2017 In the molecules of both (E)-1-{3-[(5-fluoro-2-hydroxybenzylidene)amino]phenyl}ethanone, C15H12FNO2, (I), and (E)-1-{3-[(2-hydroxy-3-methoxybenzylidene)amino]phenyl}ethanone, C16H15NO3, (II), which crystallizes with Z′ = 2 in space group Pca21, there are
Marisiddaiah Girisha +3 more
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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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Acta Crystallographica Section E: Crystallographic Communications, 2015 In the molecules of the title compounds, (2E)-1-(3-bromo-thiophen-2-yl)-3-(2-methoxyphenyl)prop-2-en-1-one, C14H11BrO2S, (I), which crystallizes in the space group P-1 with four independent molecules in the asymmetric unit (Z′ = 8), and (2E)-1-(3 ...
Vasant S. Naik +5 more
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Ethyl 4-(4-chlorophenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
Acta Crystallographica Section E, 2009 In the title compound, C14H15ClN2O2S, the tetrahydropyrimidine ring adopts a twisted boat conformation with the carbonyl group in an s-trans conformation with respect to the C=C double bond of the six-membered tetrahydropyrimidine ring.
Susanta K. Nayak +6 more
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Orthopaedic health, conformation and longevity in riding horses [PDF]
, 2013 Soundness and longevity of the riding horse play a central role for animal welfare, sport performance and horse owner economy. Routine registration of health traits in horses is rare. Thus, knowledge of genetic variation in health of horses and long term
Jönsson, Lina
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Conformation-Dependent Spin Relaxation Behaviors of 6‑Oxoverdazyl Radical Single Crystals
, 2020 The molecular conformation and packing mode of organic radicals are vital to achieving distinctive electronic, spin relaxation, and magnetic properties.
Ya-Zhong Dai +17 more
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The potential for circular dichroism as an additional facile and sensitive method of monitoring low-molecular-weight heparins and heparinoids [PDF]
, 2009 The ultraviolet circular dichroism (CD) spectra of commercial low-molecular-weight heparins, heparinoids and other anticoagulant preparations have been recorded between 180 and 260 nm.
Fernig, David G. +7 more
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Communications ChemistryGangliosides are sialic acid-containing glycosphingolipids integral to the cell membrane, and they are particularly abundant in the nervous system.
Mana Mohan Mukherjee +6 more
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