Results 51 to 60 of about 4,764,380 (406)
Learning Neural Generative Dynamics for Molecular Conformation Generation [PDF]
arXiv, 2021 We study how to generate molecule conformations (i.e., 3D structures) from a molecular graph. Traditional methods, such as molecular dynamics, sample conformations via computationally expensive simulations. Recently, machine learning methods have shown great potential by training on a large collection of conformation data.
arxiv
Conformational Proofreading: The Impact of Conformational Changes on the Specificity of Molecular Recognition [PDF]
PLoS ONE. 2007; 2(5): e468, 2010 To perform recognition, molecules must locate and specifically bind their targets within a noisy biochemical environment with many look-alikes. Molecular recognition processes, especially the induced-fit mechanism, are known to involve conformational changes.
arxiv +1 more source
Identifying the protein folding nucleus using molecular dynamics [PDF]
, 2000 Molecular dynamics simulations of folding in an off-lattice protein model reveal a nucleation scenario, in which a few well-defined contacts are formed with high probability in the transition state ensemble of conformations.
Buldyrev, Sergey V. +3 more
core +1 more source
Acta Crystallographica Section E: Crystallographic Communications, 2020 The two isomers 2′-(4-nitrobenzoyloxy)acetophenone (systematic name: 2-acetylphenyl 4-nitrobenzoate) (I) and 2′-(2-nitrobenzoyloxy)acetophenone (systematic name: 2-acetylphenyl 2-nitrobenzoate) (II), both C15H11NO5, with para and ortho positions of the ...
Georgii Bogdanov +5 more
doaj +1 more source
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
doaj +1 more source
Acta Crystallographica Section E: Crystallographic Communications, 2021 Crystal structures are reported for three amides containing N-benzo[d]thiazole substituents. In N-(benzo[d]thiazol-6-yl)-3-bromobenzamide, C14H9BrN2OS, where the two ring systems are nearly parallel to one another [dihedral angle = 5.8 (2)°], the ...
Ninganayaka Mahesha +5 more
doaj +1 more source
Conformational control of anticancer activity: the application of arene-linked dinuclear ruthenium(II) organometallics [PDF]
, 2014 Dinuclear metal complexes have emerged as a promising class of biologically active compounds which possess unique anticancer activity. Here, we describe a novel series of arene-linked dinuclear organometallic Ru(II) complexes, where the relative ...
Dyson, Paul J. +3 more
core +2 more sources
Spatial Separation of Molecular Conformers and Clusters [PDF]
Journal of Visualized Experiments, 2014 Gas-phase molecular physics and physical chemistry experiments commonly use supersonic expansions through pulsed valves for the production of cold molecular beams. However, these beams often contain multiple conformers and clusters, even at low rotational temperatures.
Horke, Daniel +6 more
openaire +3 more sources
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
doaj +1 more source
Towards equilibrium molecular conformation generation with GFlowNets [PDF]
arXiv, 2023 Sampling diverse, thermodynamically feasible molecular conformations plays a crucial role in predicting properties of a molecule. In this paper we propose to use GFlowNet for sampling conformations of small molecules from the Boltzmann distribution, as determined by the molecule's energy.
arxiv