Results 1 to 10 of about 55 (55)
Wiener index in graphs with given minimum degree and maximum degree [PDF]
Discrete Mathematics & Theoretical Computer Science, 2021 Let $G$ be a connected graph of order $n$.The Wiener index $W(G)$ of $G$ is the sum of the distances between all unordered pairs of vertices of $G$. In this paper we show that the well-known upper bound $\big( \frac{n}{\delta+1}+2\big) {n \choose 2}$ on ...
Peter Dankelmann, Alex Alochukwu
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Open Chemistry, 2021 In the study of chemical graph theory, an enormous number of research analyses have confirmed that the characteristics of chemicals have a nearby connection with their atomic structure.
Chen Shu-Bo +4 more
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On correlation of hyperbolic volumes of fullerenes with their properties
Computational and Mathematical Biophysics, 2020 We observe that fullerene graphs are one-skeletons of polyhedra, which can be realized with all dihedral angles equal to π /2 in a hyperbolic 3-dimensional space. One of the most important invariants of such a polyhedron is its volume.
Egorov A. A., Vesnin A Yu.
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Neighborhood hypergraph model for topological data analysis
Computational and Mathematical Biophysics, 2022 Hypergraph, as a generalization of the notions of graph and simplicial complex, has gained a lot of attention in many fields. It is a relatively new mathematical model to describe the high-dimensional structure and geometric shapes of data sets.
Liu Jian, Chen Dong, Li Jingyan, Wu Jie
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The Weighted Gaussian Curvature Derivative of a Space-Filling Diagram
Computational and Mathematical Biophysics, 2020 The morphometric approach [11, 14] writes the solvation free energy as a linear combination of weighted versions of the volume, area, mean curvature, and Gaussian curvature of the space-filling diagram.
Akopyan Arsenyi, Edelsbrunner Herbert
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NMR Protein Structure Calculation and Sphere Intersections
Computational and Mathematical Biophysics, 2020 Nuclear Magnetic Resonance (NMR) experiments can be used to calculate 3D protein structures and geometric properties of protein molecules allow us to solve the problem iteratively using a combinatorial method, called Branch-and-Prune (BP).
Lavor Carlile +3 more
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The Minimum Harmonic Index for Unicyclic Graphs with Given Diameter
Discussiones Mathematicae Graph Theory, 2018 The harmonic index of a graph G is defined as the sum of the weights 2d(u)+d(v)${2 \over {d(u) + d(v)}}$ of all edges uv of G, where d(u) denotes the degree of a vertex u in G.
Zhong Lingping
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The Smallest Harmonic Index of Trees with Given Maximum Degree
Discussiones Mathematicae Graph Theory, 2018 The harmonic index of a graph G, denoted by H(G), is defined as the sum of weights 2/[d(u) + d(v)] over all edges uv of G, where d(u) denotes the degree of a vertex u. In this paper we establish a lower bound on the harmonic index of a tree T.
Rasi Reza, Sheikholeslami Seyed Mahmoud
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CBSF: A New Empirical Scoring Function for Docking Parameterized by Weights of Neural Network
Computational and Mathematical Biophysics, 2019 A new CBSF empirical scoring function for the estimation of binding energies between proteins and small molecules is proposed in this report. The final score is obtained as a sum of three energy terms calculated using descriptors based on a simple ...
Syrlybaeva Raulia R., Talipov Marat R.
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The Weighted Mean Curvature Derivative of a Space-Filling Diagram
Computational and Mathematical Biophysics, 2020 Representing an atom by a solid sphere in 3-dimensional Euclidean space, we get the space-filling diagram of a molecule by taking the union. Molecular dynamics simulates its motion subject to bonds and other forces, including the solvation free energy ...
Akopyan Arsenyi, Edelsbrunner Herbert
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