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Molecular structure

Cassini-oval description of atomic binding: New insights into the quantitative relationship between hardness coefficient and bond energy energy

Weicheng Zeng

published 16 May 2024

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GraphMHC: Neoantigen prediction model applying the graph neural network to molecular structure

Hoyeon Jeong, Young-Rae Cho, Jungsoo Gim, Seung-Kuy Cha, Maengsup Kim, Dae Ryong Kang

published 27 Mar 2024

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Building an ab initio solvated DNA model using Euclidean neural networks

Alex J. Lee, Joshua A. Rackers, Shivesh Pathak, William P. Bricker

published 15 Feb 2024

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Effect of growing regions on morphological characteristics, protein subfractions, rumen degradation and molecular structures of various whole-plant silage corn cultivars

Xinyue Zhang, Nazir Ahmad Khan, Enyue Yao, Fanlin Kong, Ming Chen, Rifat Ullah Khan, Xin Liu, Yonggen Zhang, Hangshu Xin

published 11 Jan 2024

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On analysis of iron (II) chloride via graph entropy measures and statistical models

Hao Zhou, Muhammad Farhan Hanif, Hasan Mahmood, Muhammad Kamran Siddiqui, Mazhar Hussain, Samuel Asefa Fufa

published 02 Jan 2024

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Multiple-Criteria Decision-Making (MCDM) techniques to study the behavior of dendrimers using topological indices

Xuewu Zuo, Maryam Akhtar, Adnan Aslam, Ferdous M. Tawfiq, Salma Kanwal

published 30 Nov 2023

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Study on rheological properties of POE/VO compound recycled asphalt

Hua Mei, Zhaoxia Hu, Zhenyuan Zheng, Junyi Zeng, Lei Yu

published 09 Nov 2023

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A simplified similarity-based approach for drug-drug interaction prediction

Guy Shtar, Adir Solomon, Eyal Mazuz, Lior Rokach, Bracha Shapira

published 09 Nov 2023

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On distance-based topological indices and co-indices of fractal-type molecular graphs and their respective graph entropies

Mehar Ali Malik, Muhammad Imran, Muhammad Adeel

published 09 Nov 2023

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New distance measure for comparing protein using cellular automata image

Luryane F. Souza, Hernane B. de B. Pereira, Tarcisio M. da Rocha Filho, Bruna A. S. Machado, Marcelo A. Moret

published 05 Oct 2023

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Structure of BTK kinase domain with the second-generation inhibitors acalabrutinib and tirabrutinib

David Y. Lin, Amy H. Andreotti

published 31 Aug 2023

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Discovery of novel RARα agonists using pharmacophore-based virtual screening, molecular docking, and molecular dynamics simulation studies

Atefeh Ghorayshian, Mahshid Danesh, Tahereh Mostashari-Rad, Afshin fassihi

published 24 Aug 2023

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Comparing molecular representations, e-nose signals, and other featurization, for learning to smell aroma molecules

Tanoy Debnath, Samy Badreddine, Priyadarshini Kumari, Michael Spranger

published 11 Aug 2023

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