Learning Gradient Fields for Molecular Conformation Generation Chence Shi · Shitong Luo · Minkai Xu · Jian Tang Virtual. ... We study a fundamental problem in computational chemistry known as molecular conformation generation, trying to predict stable ... Inspired by the traditional force field methods for molecular dynamics simulation, in this paper, we propose a novel approach ... The estimated gradient fields allow directly generating stable conformations via Langevin dynamics. However, the problem is ...
"Nanotribology responses and their connection to molecular conformations",. abstract = "The influence of molecular conformations ... Granick S, Ruths M, Cho YK, Cai L. Nanotribology responses and their connection to molecular conformations. American Chemical ... Granick, S., Ruths, M., Cho, Y. K., & Cai, L. (1998). Nanotribology responses and their connection to molecular conformations. ... The influence of molecular conformations on tribological responses is explored using three parallel approaches. Dielectric ...
models, molecular 7,658 crystallization 6,466 nanostructures 6,282 molecular conformation 6,247 nanotechnology 5,131 models, ... Showing 1 - 20 results of 151,931 for search Molecular Conformation Skip to content VuFind ... Showing 1 - 20 results of 151,931 for search Molecular Conformation, query time: 1.24s Refine Results ... Employing Molecular Conformations for Ligand-Based Virtual Screening with Equivariant Graph Neural Network and Deep Multiple ...
Proton magnetic resonance and molecular modeling studies of conformations of the hormone and its Ca2+ complex. Academic Article ...
The entire procedure can be performed in 3 weeks and requires standard molecular biology skills and equipment, access to a next ... Chromosome conformation capture (3C) methods measure the spatial proximity between DNA elements in the cell nucleus. Many ... Chromosome conformation capture (3C) methods measure the spatial proximity between DNA elements in the cell nucleus. Many ... The entire procedure can be performed in 3 weeks and requires standard molecular biology skills and equipment, access to a next ...
Molecular Conformation* * Multienzyme Complexes / chemistry* * Multienzyme Complexes / metabolism * Nuclear Magnetic Resonance ...
GEOM: Energy-annotated molecular conformations for property prediction and molecular generation Submitted by [email protected] ... S. Axelrod and Gómez-Bombarelli, R., "GEOM: Energy-annotated molecular conformations for property prediction and molecular ...
QSAR Modeling Based on Conformation Ensembles Using a Multi-Instance Learning Approach. Journal of Chemical Information and ... QSAR Modeling Based on Conformation Ensembles Using a Multi-Instance Learning Approach ... QSAR Modeling Based on Conformation Ensembles Using a Multi-Instance Learning Approach ...
Molecular structures and conformations of three 3-azabi-cyclononanes. D. Kumaran, M. N. Ponnuswamy, G. Shanmugam, S. Ponnuswamy ... The conformation, molecular geometry and packing mode of these structures are presented. ... Molecular co-crystals of 2-amino-thiazole derivatives. D. E. Lynch, L. J. Nicholls, G. Smith, K. A. Byriel and C. H. L. Kennard ... Molecular dimensions, and electron and nuclear densities at very low temperatures indicate that the cis-enol ring of ...
Dieter Cremer; Thomas Schmidt; Charles W. Bock (1985). "Theoretical determination of molecular structure and conformation. 14. ...
In the present work, we used molecular dynamics (MD) simulations and DNA conformational dynamics calculations to study the DNA ... The present investigations provide useful information of DNA conformation affected by a testosterone-based platinum complex at ... investigations for the non-testosterone-based platinum agent reveal the occurrence of insignificant change of DNA conformation ... Disturbance of DNA conformation by the binding of Pt(Testo)(II) agent via groove-face interaction. Conformation analysis of Pt( ...
The low-molecular-weight compound APR-246 (PRIMA-1MET) restores wild-type conformation and function to. * Post author By ... The low-molecular-weight compound APR-246 (PRIMA-1MET) restores wild-type conformation and function to mutant p53 and triggers ...
Structure and Conformation of Photosynthetic Pigments and Related Compounds, 8 [1]: Molecular Structure of an Iron(III) ... title = "Structure and Conformation of Photosynthetic Pigments and Related Compounds, 8 [1]: Molecular Structure of an Iron(III ... Structure and Conformation of Photosynthetic Pigments and Related Compounds, 8 [1]: Molecular Structure of an Iron(III) ... Structure and Conformation of Photosynthetic Pigments and Related Compounds, 8 [1]: Molecular Structure of an Iron(III) ...
Structure, conformation, and stereoelectronics of 1,4,5,8-tetraazadecalins. Chemical, multinuclear NMR and molecular mechanics ... Structure, conformation, and stereoelectronics of 1,4,5,8-tetraazadecalins. Chemical, multinuclear NMR and molecular mechanics ... title = "Structure, conformation, and stereoelectronics of 1,4,5,8-tetraazadecalins. Chemical, multinuclear NMR and molecular ... Structure, conformation, and stereoelectronics of 1,4,5,8-tetraazadecalins. Chemical, multinuclear NMR and molecular mechanics ...
Molecular conformation, vibrational spectroscopic and NBO analysis of atenolol and atenolo Molecular conformation, vibrational ... The molecular electrostatic potential map was used to detect the possible electrophilic and nucleophilic sites in ATN molecule ... NBO analysis was carried out on the ATN-HCTZ cocrystal for the elucidation of inter and intra-molecular hydrogen bonding ... Biologia Molecular Ano de publicação: 2019 Tipo de documento: Artigo País de afiliação: Egito ...
Molecular structure and conformation. Xanthan gum. [76,77,78]. Nanomaterial topography. Nanocellulose. [79,80]. ... The difference in the molecular structure of the biopolymers has also been determined by the AFM technique; the molecular ... Molecular structure. Particle Size. Surface modification. Bacterial polysaccharides. Cellulose. Cellulose. [84,85]. [86]. [87] ... AFM has been used in the analysis of single molecule [76], conformations [78], local structure and elasticity of gels [212], ...
Molecular dynamics-derived conformation and intramolecular interaction analysis of the N-acetyl-9-O-acetylneuraminic acid- ... Molecular dynamics-derived conformation and intramolecular interaction analysis of the N-acetyl-9-O-acetylneuraminic acid- ...
Specifically, the genes 16S rRNA and COI from mitochondrial DNA were used as molecular markers to differentiate 9 species of ... These results demonstrate that SSCP is a simple and cost-effective technique that is applicable to the molecular identification ... including molecular analysis strategies. This type of bee is distributed in all of the Brazilian states, with the highest ... Amazonian stingless bees based on DNA polymorphism, using the polymerase chain reaction-single-strand conformation polymorphism ...
Stereoelectronic effects dictate molecular conformation and biological function of heterocyclic amides.. *Post by: CIPPS ...
Models, Molecular * Molecular Conformation * Periplasmic Proteins / metabolism* * Protein Binding * Structure-Activity ...
Conceptually different from the surface dipole at metal surfaces, its origin lies in details of the molecular electronic ... Suitable pre-patterning of substrates to induce specific molecular orientations in subsequently grown films thus permits ... adjusting the ionization potential of one molecular species over up to 0.6 eV via control over monolayer morphology. In ... with first-principles calculations and electrostatic modelling reveal the existence of a surface dipole built into molecular ...
深入研究「A fluorescent molecular rotor for the selective detection of the hybrid-conformation 22AG G-Quadruplex」主題。共同形成了獨特的指紋。 ... A fluorescent molecular rotor for the selective detection of the hybrid-conformation 22AG G-Quadruplex. 於: Bioorganic and ... A fluorescent molecular rotor for the selective detection of the hybrid-conformation 22AG G-Quadruplex. Bioorganic and ... A fluorescent molecular rotor for the selective detection of the hybrid-conformation 22AG G-Quadruplex. / Kumara, Guralamatta ...
Investigation by NMR spectroscopy and molecular modeling of the conformations of some modified disaccharide antigens for ... restrained molecular mechanics, and restrained molecular dynamics with simulated annealing. It has been found that replacement ... replacement of any single hydroxyl group in the Gal residue by a fluorine atom has little if any influence on the conformation ...
Molecular Orbital Studies on the Conformation of Hallucinogenic Indole... J Med Chem. 1974. ... Molecular Weights Of Intracellular And Secreted Lysergyl Containing Pe... Fed.Proc.. 1976. ...
2. T. D. Thomas, L. J. Sæthre, and K.J. Børve, Effects of molecular conformation on inner-shell ionization energies, Phys. Chem ... Show author(s) (2007). Effects of molecular conformation on inner-shell ionization energies. Physical Chemistry, Chemical ... Show author(s) (2007). Effects of Molecular Conformation on Inner-shell Ionization Energies. 3 pages. ... Show author(s) (2007). Effects of molecular conformation on inner-shell ionization energies. ...
... with high molecular weight > 534 kg mol−1, without the need of any hazardous gases, solvents, electrical or chemical ... Hasegawa, R., Kobayashi, M. & Tadokoro, H. Molecular conformation and packing of poly(viny1idene fluoride). Stability of three ... Moreover, in the low Mw (180 kg mol−1) films also some γ-phase (chain conformation T3GT3G′; Fig. 3e) was produced. This is ... e Demonstration of phase evolution with Tanneal and Mw during P&F and schematic diagram of chain conformation, crystal ...
Molecular conformations and game theory. Now senior ML engineer at Google Paris, France ... Amibio (LIX, Ecole Polytechnique) is a research group in computational biology with a primary interest on the molecular levels ... Amibio (LIX, Ecole Polytechnique) is a research group in computational biology with a primary interest on the molecular levels ... Our team addresses central questions in bioninformatics, related to the molecular levels of organization in the cells. The ...
Molecular Conformation; Molecular Imprinting; Particle Size; Surface Properties; Tobacco Mosaic Virus. ...
Characterization of the Interfacial Orientation and Molecular Conformation in a Glass-Forming Organic Semiconductor  Ferron, ... Influence of Molecular Shape on the Thermal Stability and Molecular Orientation of Vapor-Deposited Organic Semiconductors  ... Influence of Molecular Shape on the Thermal Stability and Molecular Orientation of Vapor-Deposited Organic Semiconductors  ... Surface equilibration mechanism controls the molecular packing of glassy molecular semiconductors at organic interfaces  Fiori ...