Results 11 to 20 of about 3,978,643 (305)
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. This, in turn, affects the potential-energy (Ep) barriers, acquiring a sharp shape originating from superimposed Ep functions of the molecular conformers with differently coupled methyl groups.
Szymon Sobczak, Andrzej Katrusiak
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EC-Conf: A ultra-fast diffusion model for molecular conformation generation with equivariant consistency. [PDF]
J CheminformDespite recent advancement in 3D molecule conformation generation driven by diffusion models, its high computational cost in iterative diffusion/denoising process limits its application.
Fan Z, Yang Y, Xu M, Chen H.
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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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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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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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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 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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The Rotational Barrier in Ethane: A Molecular Orbital Study
Molecules, 2012 The energy change on each Occupied Molecular Orbital as a function of rotation about the C-C bond in ethane was studied using the B3LYP, mPWB95 functional and MP2 methods with different basis sets.
Gonzalo J. Mena-Rejón +3 more
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Stretch-dependent changes in molecular conformation in fibronectin nanofibers. [PDF]
Biomater Sci, 2017 Engineered fibronectin nanofibers reveal a nodular to fibrillar transformation in molecular conformation during 7-fold extension.
Szymanski JM +3 more
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