Results 41 to 50 of about 5,323,640 (377)
Generating Focused Molecule Libraries for Drug Discovery with Recurrent Neural Networks
ACS Central Science, 2017 In de novo drug design, computational strategies are used to generate novel molecules with good affinity to the desired biological target. In this work, we show that recurrent neural networks can be trained as generative models for molecular structures ...
Marwin H. S. Segler +3 more
semanticscholar +1 more source
Cooperation of Oligodeoxynucleotides and Synthetic Molecules as Enhanced Immune Modulators
Frontiers in Nutrition, 2019 Unmethylated cytosine–guanine dinucleotide (CpG) motifs are potent stimulators of the host immune response. Cellular recognition of CpG motifs occurs via Toll-like receptor 9 (TLR9), which normally activates immune responses to pathogen-associated ...
Shireen Nigar, Takeshi Shimosato
doaj +1 more source
Musielak-Orlicz-Hardy Spaces Associated with Operators Satisfying Reinforced Off-Diagonal Estimates
Analysis and Geometry in Metric Spaces, 2013 Let X be a metric space with doubling measure and L a one-to-one operator of type ω having a bounded H∞ -functional calculus in L2(X) satisfying the reinforced (pL; qL) off-diagonal estimates on balls, where pL ∊ [1; 2) and qL ∊ (2;∞]. Let φ : X × [0;∞) →
Bui The Anh +4 more
doaj +1 more source
Química Nova, 1997 The concepts of molecule and of molecular structure are so central to understand chemical phenomena that seems to be no doubt about the uniqueness of its meanings. Nevertheless, the idea that the world exhibits a multiform structure and that to different
Eduardo Fleury Mortimer
doaj +1 more source
Vibrational energy transfer in ultracold molecule - molecule collisions
, 2008 We present a rigorous study of vibrational relaxation in p-H2 + p-H2 collisions at cold and ultracold temperatures and identify an efficient mechanism of ro-vibrational energy transfer.
Goulven Quéméner +5 more
core +1 more source
A DFT study of the NO adsorption on Pdn (n = 1–4) clusters [PDF]
, 2011 We report a density-functional study of some properties of the adsorption process of the NO molecule on small palladium clusters (n = 1–4). The interaction between NO and the Pdn clusters is studied on various adsorption sites.
Alexiev, Valentin +6 more
core +3 more sources
Ultrastrong coupling effects in molecular cavity QED
Nanophotonics, 2020 The spectrum and energy dynamics for a system that comprises a molecule interacting with a cavity photon is analyzed, taking into account the effect of both molecular vibrations and counter-rotating terms (CR) in the dipole Hamiltonian.
Calvo Jorge +2 more
doaj +1 more source
Improved maize reference genome with single-molecule technologies
Nature, 2017 Complete and accurate reference genomes and annotations provide fundamental tools for characterization of genetic and functional variation. These resources facilitate the determination of biological processes and support translation of research findings ...
Yinping Jiao +27 more
semanticscholar +1 more source
, 2010 Single molecule magnets straddle the classical and quantum mechanical worlds, displaying many fascinating phenomena. They may have important technological applications in information storage and quantum computation.
Friedman, Jonathan R. +1 more
core +1 more source
Dissociation and Decay of Ultra-cold Sodium Molecules
, 2003 The dissociation of ultracold molecules is studied by ramping an external magnetic field through a Feshbach resonance. The observed dissociation energy shows non-linear dependence on the ramp speed and directly yields the strength of the atom-molecule ...
Abo-Shaeer, J. R. +4 more
core +1 more source