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Molecular structure

Edge-enhanced interaction graph network for protein-ligand binding affinity prediction

Dinghai Yang, Linai Kuang, An Hu

published 08 Apr 2025

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Tris inhibits a GH1 β-glucosidase by a linear mixed inhibition mechanism

Rafael S. Chagas, Sandro R. Marana

published 25 Mar 2025

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The study on the adsorption characteristics of anthracite under different temperature and pressure conditions

Danan Zhao, Xiaofei Ke, Mincong Huang, Wenchang He, Mingyu Tong, Baihong Chen, Qu Du

published 11 Mar 2025

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Innovative approaches in QSPR modelling using topological indices for the development of cancer treatments

Xiaolong Shi, Saeed Kosari, Masoud Ghods, Negar Kheirkhahan

published 21 Feb 2025

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Optimization of HIV drugs through MCDM technique Analytic Hierarchy Process(AHP)

Fozia Bashir Farooq, Sobia Sultana, Nouf Abdulrahman Alqahtani, Muhammad Imran

published 17 Jan 2025

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Drug-Drug interactions prediction calculations between cardiovascular drugs and antidepressants for discovering the potential co-medication risks

Tie Hua Zhou, Tian Yu Jin, Xi Wei Wang, Ling Wang

published 13 Jan 2025

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In silico drug repurposing at the cytoplasmic surface of human aquaporin 1

Aled R. Lloyd, Karl Austin-Muttitt, Jonathan G. L. Mullins

published 09 Jan 2025

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Correlation analysis between micro and macro indicators of high modulus modified asphalt for asphalt pavement

Jiarong Wang, Zhengqi Zhang, Zhongnan Tian

published 02 Jan 2025

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Mechanism of connexin channel inhibition by mefloquine and 2-aminoethoxydiphenyl borate

Pia Lavriha, Yufei Han, Xinyue Ding, Dina Schuster, Chao Qi, Anand Vaithia, Paola Picotti, Volodymyr M. Korkhov

published 31 Dec 2024

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Demonstration of physicochemical and functional similarity between Stimufend (pegfilgrastim-fpgk) and Neulasta (pegfilgrastim): A comparative analytical assessment

Alison Sykes, Louise Ingram, Ulrich Kronthaler, Laurent Chevalet

published 24 Oct 2024

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Impact of mutations in starch synthesis genes on morphological, compositional, molecular structure, and functional properties of potato starch

Shishanthi Jayarathna, Zsuzsanna Péter-Szabó, Gustav Nestor, Mariette Andersson, Francisco Vilaplana, Roger Andersson

published 26 Sep 2024

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Exploring carbon catenoids and their applications for encapsulation of carbon nanostructures

Panyada Sripaturad, Ngamta Thamwattana, Kyle Stevens, Duangkamon Baowan

published 26 Sep 2024

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Polyamines (PAs) but not small peptides with closely spaced positively charged groups interact with DNA and RNA, but they do not represent a relevant buffer system at physiological pH values

Julian Rieck, Christian Derst, Rüdiger W. Veh

published 25 Jul 2024

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