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Electrostatic bonding

Precision screening identifies mitoxantrone as a multitarget inhibitor in ageing-associated cancers with extensive computational validation and doxorubicin comparison

Mohammed H. Al-Qahtani, Mourad Assidi, Abdelbaset Buhmeida, Asma Almuhammadi, Peter Natesan Pushparaj, Nofe Ateq Alganmi

published 13 Feb 2026

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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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Investigation of the impact of nonsynonymous mutations on thyroid peroxidase dimer

Mst. Noorjahan Begum, Rumana Mahtarin, Sinthyia Ahmed, Imrul Shahriar, Shekh Rezwan Hossain, Md. Waseque Mia, Syed Saleheen Qadri, Firdausi Qadri, Kaiissar Mannoor, Sharif Akhteruzzaman

published 12 Sep 2023

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How ligands regulate the binding of PARP1 with DNA: Deciphering the mechanism at the molecular level

Kai Wang, Yizhou Wu, Lizhu Lai, Xin Wang, Shuya Sun

published 15 Aug 2023

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Protein-protein interactions enhance the thermal resilience of SpyRing-cyclized enzymes: A molecular dynamic simulation study

Qi Gao, Dengming Ming

published 17 Feb 2022

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The role of the C₂A domain of synaptotagmin 1 in asynchronous neurotransmitter release

Mallory C. Shields, Matthew R. Bowers, Hannah L. Kramer, McKenzie M. Fulcer, Lara C. Perinet, Marissa J. Metz, Noreen E. Reist

published 14 May 2020

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Specific inter-domain interactions stabilize a compact HIV-1 Gag conformation

Chen Lin, Paola Mendoza-Espinosa, Ioulia Rouzina, Orlando Guzmán, José Antonio Moreno-Razo, Joseph S. Francisco, Robijn Bruinsma

published 22 Aug 2019

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Identification of a potential allosteric site of Golgi α-mannosidase II using computer-aided drug design

Lina Irsheid, Thomas Wehler, Christoph Borek, Werner Kiefer, Ruth Brenk, Maria Elena Ortiz-Soto, Jürgen Seibel, Tanja Schirmeister

published 08 May 2019

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Construction of an integrated database for hERG blocking small molecules

Tomohiro Sato, Hitomi Yuki, Keiji Ogura, Teruki Honma

published 06 Jul 2018

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The potential impact of carboxylic-functionalized multi-walled carbon nanotubes on trypsin: A Comprehensive spectroscopic and molecular dynamics simulation study

Maryam Noordadi, Faramarz Mehrnejad, Reza H. Sajedi, Majid Jafari, Bijan Ranjbar

published 01 Jun 2018

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Synthesis, fungicidal evaluation and 3D-QSAR studies of novel 1,3,4-thiadiazole xylofuranose derivatives

Guanghui Zong, Xiaojing Yan, Jiawei Bi, Rui Jiang, Yinan Qin, Huizhu Yuan, Huizhe Lu, Yanhong Dong, Shuhui Jin, Jianjun Zhang

published 26 Jul 2017

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How do SMA-linked mutations of SMN1 lead to structural/functional deficiency of the SMA protein?

Wei Li

published 01 Jun 2017

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Computational Investigation of the Interplay of Substrate Positioning and Reactivity in Catechol O-Methyltransferase

Niladri Patra, Efthymios I. Ioannidis, Heather J. Kulik

published 26 Aug 2016

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