Results 21 to 30 of about 631,800 (281)
Linear representation of graphs: applications to molecular graphs
Match - Communications in Mathematical and in Computer Chemistry, 2022 Abstract In this article we build a linear representation starting from a multigraph; this allows us to give an algebraic view of the multi-graph we are studying. We show that two isomorphic multi-graphs give equivalent representations ; conversely two equivalent representations give isomorphic multigraphs.
Ashrafi, Ali +2 more
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Bicyclic molecular graphs with the greatest energy [PDF]
Journal of the Serbian Chemical Society, 2008 The molecular graph Qn is obtained by attaching hexagons to the end vertices of the path graph Pn-12. Earlier empirical studies indicated that Qn has greatest energy among all bicyclic n-vertex (molecular) graphs.
Furtula Boris +2 more
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Network theory approach for data evaluation in the dynamic force spectroscopy of biomolecular interactions [PDF]
, 2009 Investigations of molecular bonds between single molecules and molecular complexes by the dynamic force spectroscopy are subject to large fluctuations at nanoscale and possible other aspecific binding, which mask the experimental output.
B. Tadić +10 more
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Molecular Descriptors on Line Graphs of Cactus Chains and Rooted Products Graphs
Journal of Chemistry, 2022 The application of graph theory in the study of molecular physical and chemical properties involves theoretical mathematical chemistry. Atoms, represented by vertices, and edges, represented by bonds between them, are detailed in simple graphs called ...
Iftikhar Ahmad +4 more
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Graph neural networks accelerated molecular dynamics
The Journal of Chemical Physics, 2022 Molecular Dynamics (MD) simulation is a powerful tool for understanding the dynamics and structure of matter. Since the resolution of MD is atomic-scale, achieving long timescale simulations with femtosecond integration is very expensive. In each MD step, numerous iterative computations are performed to calculate energy based on different types of ...
Zijie Li +3 more
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Molecular Properties of Symmetrical Networks Using Topological Polynomials
Open Chemistry, 2019 A numeric quantity that comprehend characteristics of molecular graph Γ of chemical compound is known as topological index. This number is, in fact, invariant with respect to symmetry properties of molecular graph Γ.
Wang Xing-Long +5 more
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Computing Analysis of Zagreb Indices for Generalized Sum Graphs under Strong Product
Journal of Chemistry, 2021 Numerous studies based on mathematical models and tools indicate that there is a strong inherent relationship between the chemical properties of the chemical compounds and drugs with their molecular structures.
Muhammad Javaid +3 more
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The Graovac-Pisanski index of a connected bipartite graph is an integer number [PDF]
, 2017 The Graovac-Pisanski index, also called the modified Wiener index, was introduced in 1991 and represents an extension of the original Wiener index, because it considers beside the distances in a graph also its symmetries.
Knor, Martin +3 more
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Target-Aware Molecular Graph Generation
, 2023 Generating molecules with desired biological activities has attracted growing attention in drug discovery. Previous molecular generation models are designed as chemocentric methods that hardly consider the drug-target interaction, limiting their practical applications.
Tan, Cheng, Gao, Zhangyang, Li, Stan Z.
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The Wiener polarity index of benzenoid systems and nanotubes [PDF]
, 2017 In this paper, we consider a molecular descriptor called the Wiener polarity index, which is defined as the number of unordered pairs of vertices at distance three in a graph.
Tratnik, Niko
core +3 more sources