Results 61 to 70 of about 4,217,992 (292)
Molecular Mechanics-Driven Graph Neural Network with Multiplex Graph for Molecular Structures
CoRR, 2020 The prediction of physicochemical properties from molecular structures is a crucial task for artificial intelligence aided molecular design. A growing number of Graph Neural Networks (GNNs) have been proposed to address this challenge. These models improve their expressive power by incorporating auxiliary information in molecules while inevitably ...
Shuo Zhang 0010, Yang Liu, Lei Xie 0006
openaire +3 more sources
FEBS Letters, EarlyView.This study reveals that the small GTPase Rab14 is necessary for human papillomavirus (HPV) infection and plays an essential role in the transport of virions to the trans‐Golgi network (TGN). HPV in the early endosome (EE), which harbors GTP‐bound Rab14, is transported to the TGN through the switch of Rab14 from its GTP‐bound to GDP‐bound form.
Yoshiyuki Ishii, Iwao Kukimoto
wiley +1 more source
, 2009 The discovery of drugs that can effectively treat disease and alleviate pain is one of the core challenges facing modern medicine. The tools and techniques of machine learning have perhaps the greatest potential to provide a fast and efficient route ...
Demco, Anthony A, Demco, Anthony A.
core +1 more source
Stability of bicalicene isomers: A topological study [PDF]
Journal of the Serbian Chemical Society, 2016 Bicalicene is the conjugated hydrocarbon obtained by joining two calicene fragments. This can be done in two different ways, thus resulting in two bicalicene isomers (tentatively referred to as cis and trans).
Gutman Ivan
doaj +1 more source
Constructing NSSD Molecular Graphs
Croatica Chemica Acta, 2016 A graph is said to be non-singular if it has no eigenvalue equal to zero; otherwise it is singular. Molecular graphs that are non-singular and also have the property that all subgraphs of them obtained by deleting a single vertex are themselves singular, known as NSSD graphs, are of importance in the theory of molecular π-electron conductors; NSSD ...
Gutman, Ivan +3 more
openaire +4 more sources
FEBS Letters, EarlyView.We present robust protocols for the preparation of supported lipid bilayers (SLBs) incorporating either Salmonella smooth LPS or outer membrane vesicles (OMVs). We use a combination of quartz crystal microbalance with dissipation (QCM‐D) and fluorescence microscopy to both characterize the SLBs of various compositions and to probe their interactions ...
Hudson P. Pace +6 more
wiley +1 more source
From mice to humans—divergent strategies for intestinal homeostasis and regeneration
FEBS Letters, EarlyView.Recent advances such as organoid genome editing, xenotransplantation, imaging, and whole‐genome sequencing have enabled direct studies of human intestinal stem cells (ISCs). These studies reveal species‐specific features, including slower ISC proliferation, distinct injury responses, slower somatic mutation accumulation in humans, and an inverse ...
Keiko Ishikawa +2 more
wiley +1 more source
A Deep Molecular Generative Model Based on Multi-Resolution Graph Variational Autoencoders [PDF]
, 2021 Deep generative models have recently emerged as encouraging tools for the de novo molecular structure generation. Even though considerable advances have been achieved in recent years, the field of generative molecular design is still in its infancy.
Blake Blumenfeld, Gaines +4 more
core +2 more sources
Graph-Based Approach to Systematic Molecular Coarse-Graining
, 2018 A novel methodology is introduced here to generate coarse-grained (CG) representations of molecular models for simulations. The proposed strategy relies on basic graph-theoretic principles and is referred to as graph-based coarse-graining (GBCG).
Michael A. Webb (1513591) +2 more
core +2 more sources
Modelling stem cell differentiation related processes—A practical overview for biologists
FEBS Letters, EarlyView.Stem cell differentiation is complex and difficult to control experimentally. This review introduces suitable computational modelling approaches that can support stem cell research, from mechanistic ODE and abstract models to multiscale and deep learning methods.
Ricco Zeegelaar +4 more
wiley +1 more source