Results 31 to 40 of about 908,779 (266)
Computing the blocks of a quasi-median graph [PDF]
, 2014 Quasi-median graphs are a tool commonly used by evolutionary biologists to visualise the evolution of molecular sequences. As with any graph, a quasi-median graph can contain cut vertices, that is, vertices whose removal disconnect the graph.
Ayling +20 more
core +2 more sources
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
openaire +3 more sources
Gains in Power from Structured Two-Sample Tests of Means on Graphs [PDF]
, 2010 We consider multivariate two-sample tests of means, where the location shift between the two populations is expected to be related to a known graph structure.
Dudoit, Sandrine +2 more
core +7 more sources
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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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.
openaire +2 more sources
On Irregularity Measures of Some Dendrimers Structures
Mathematics, 2019 A graph is said to be a regular graph if all its vertices have the same degree, otherwise, it is irregular. Irregularity indices are usually used for quantitative characterization of the topological structure of non-regular graphs.
Wei Gao +4 more
doaj +1 more source
Computing Edge Metric Dimension of One-Pentagonal Carbon Nanocone
Frontiers in Physics, 2021 Minimum resolving sets (edge or vertex) have become an integral part of molecular topology and combinatorial chemistry. Resolving sets for a specific network provide crucial information required for the identification of each item contained in the ...
Sunny Kumar Sharma +2 more
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Eccentricity Based Topological Indices of an Oxide Network
Mathematics, 2018 Graph theory has much great advances in the field of mathematical chemistry. Chemical graph theory has become very popular among researchers because of its wide applications in mathematical chemistry.
Muhammad Imran +5 more
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Comparing energy and Randic energy
Macedonian Journal of Chemistry and Chemical Engineering, 2013 The recently conceived Randić energy (RE) is examined, and its relation to the (earlier much studied) total π-electron energy (E) is investigated. Within classes of molecular graphs, there exists a relatively good (increasing) linear correlation between ...
Boris Furtula, Ivan Gutman
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Computing entire Zagreb indices of some dendrimer structures
Main Group Metal Chemistry, 2020 Topological indices are numerical numbers associated to molecular graphs and are invariant of a graph. In QSAR/QSPR study, Zagreb indices are used to explain the different properties of chemical compounds at the molecular level mathematically.
Gao Wei +5 more
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