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- Allosteric pathway identification through network analysis: from molecular dynamics simulations to interactive 2D and 3D graphs. Ariane Allain, Isaure Chauvot de Beauchêne, Florent Langenfeld, Yann Guarracino, Elodie Laine, Luba Tchertanov
, Faraday Discuss.
, 2014
, 169
, 303
- Destabilization of Alzheimer's Aβ42 protofibrils with acyclovir, carmustine, curcumin, and tetracycline: insights from molecular dynamics simulations. Ishrat Jahan, Shahid M. Nayeem
, New J. Chem.
, 2021
, 45
, 21031
- Structural and functional insights into CARDs of zebrafish (Danio rerio) NOD1 and NOD2, and their interaction with adaptor protein RIP2. Jitendra Maharana, Budheswar Dehury, Jyoti Ranjan Sahoo, Itishree Jena, Aritra Bej, Debashis Panda, Bikash Ranjan Sahoo, Mahesh Chandra Patra, Sukanta Kumar Pradhan
, Mol. BioSyst.
, 2015
, 11
, 2324
- Activation barriers in Class F G protein-coupled receptors revealed by umbrella sampling simulations. Mark Agostino, Sebastian Öther-Gee Pohl
, Org. Biomol. Chem.
, 2020
, 18
, 9816
- Probing the conformational dynamics of an Ago–RNA complex in water/methanol solution. Francesco Porcelli, Anna Rita Casavola, Alessandro Grottesi, Donatella Schiumarini, Lorenzo Avaldi
, Phys. Chem. Chem. Phys.
, 2024
, 26
, 2497
- An α-helix mimetic oligopyridylamide, ADH-31, modulates Aβ42 monomer aggregation and destabilizes protofibril structures: insights from molecular dynamics simulations. Anupamjeet Kaur, Deepti Goyal, Bhupesh Goyal
, Phys. Chem. Chem. Phys.
, 2020
, 22
, 28055
- Spontaneous self-assembly of amyloid β (1–40) into dimers. Mohtadin Hashemi, Yuliang Zhang, Zhengjian Lv, Yuri L. Lyubchenko
, Nanoscale Adv.
, 2019
, 1
, 3892
- Distinct binding interactions trigger opposite conformational modulations on pathogenic and wildtype Huntingtin exon 1 proteins. Jiaming Guan, Zhijian Song, Guanghong Wei, Qin Qiao
, Phys. Chem. Chem. Phys.
, 2022
, 24
, 24959
- Lipid-specific interactions determine the organization and dynamics of membrane-active peptide melittin. Zhixiong Deng, Xuemei Lu, Cheng Xu, Bing Yuan, Kai Yang
, Soft Matter
, 2020
, 16
, 3498
- Interactions of a multifunctional di-triazole derivative with Alzheimer's Aβ42 monomer and Aβ42 protofibril: a systematic molecular dynamics study. Anupamjeet Kaur, Suniba Shuaib, Deepti Goyal, Bhupesh Goyal
, Phys. Chem. Chem. Phys.
, 2020
, 22
, 1543