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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, [ ... ], Nofe Ateq Alganmi

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

Pia Lavriha, Yufei Han, [ ... ], Volodymyr M. Korkhov

Investigation of the impact of nonsynonymous mutations on thyroid peroxidase dimer

Mst. Noorjahan Begum, Rumana Mahtarin, [ ... ], Sharif Akhteruzzaman

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

Kai Wang, Yizhou Wu, [ ... ], Shuya Sun

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

Qi Gao, Dengming Ming

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

Mallory C. Shields, Matthew R. Bowers, [ ... ], Noreen E. Reist

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

Chen Lin, Paola Mendoza-Espinosa, [ ... ], Robijn Bruinsma

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

Lina Irsheid, Thomas Wehler, [ ... ], Tanja Schirmeister

Construction of an integrated database for hERG blocking small molecules

Tomohiro Sato, Hitomi Yuki, Keiji Ogura, Teruki Honma

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

Maryam Noordadi, Faramarz Mehrnejad, [ ... ], Bijan Ranjbar

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

Guanghui Zong, Xiaojing Yan, [ ... ], Jianjun Zhang

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

Wei Li

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

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

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