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Journal of Biomolecular Structure & Dynamics|October 14, 2025
Molecular insights into TGF-B signalling pathway disruption by non-synonymous SNPs variants in COPD: an in silico and molecular dynamics simulation studyNidhi Mahajan, Sidhartha Singh, Vishal Chopra, et al.Journal of Biomolecular Structure & Dynamics|September 23, 2025
Unveiling KRAS G12D inhibition: from molecular dynamics to therapeutic strategiesBamidele Samson Omotara, Pruthvirajsinh Rajendrasinh Solanki, Amena Khatun Manica, et al.Journal of Biomolecular Structure & Dynamics|May 19, 2025
Computational study of the potential impact of WHRN protein missense SNPs on WHRN-MYO15A protein complex interaction and their association with Usher syndromeFatima Ezzahra Chentoufi, Salaheddine Redouane, Abdelhamid Barakat, et al.Journal of Biomolecular Structure & Dynamics|May 12, 2025
Bioassay-guided isolation of a new cytotoxic compound targeting carbonic anhydrase-II: in-vitro structure-activity relationships and dynamics studiesRabia Maqsood, Saeed Ullah, Faizullah Khan, et al.Journal of Biomolecular Structure & Dynamics|May 21, 2025
AI-enhanced computational discovery of promising ALK5 inhibitors in a ultra-large chemical space library for cardiovascular Disease therapyZhaohui Xu, Jincheng Wang, Jiahui Yang, et al.Journal of Biomolecular Structure & Dynamics|May 24, 2025
The computational insights into the potential anti-cancer activity of natural drug INM-1 against HER2 and EGFR therapeutic targetsChinta Sudheer Kumar, M Lakshmi Narasu, C Ravinder SinghJournal of Biomolecular Structure & Dynamics|May 23, 2025
Network pharmacology and molecular docking approach to predict the oral and topical therapeutic mechanisms of Panax ginseng's active compounds on atopic dermatitisShahnawaz Mohammad, Md Rezaul Karim, Safia Iqbal, et al.Journal of Biomolecular Structure & Dynamics|May 24, 2025
A new strategy based on drug-linker-nanocarrier interactions to design new HIV-1 non-nucleoside reverse transcriptase inhibitorsMehdi Yoosefian, Elnaz Mirhaji, Arefeh EsmaeiliJournal of Biomolecular Structure & Dynamics|May 26, 2025
Computational simulation guided prediction of the inhibitory effect of curcumin, diallyl sulfide and its conjugates on ALDH1A1 to target breast cancer stem cells (BCSCs)Kanchan Gairola, Gagandeep Singh, Ananya Bahuguna, et al.Journal of Biomolecular Structure & Dynamics|May 21, 2025
Exploring the exportin-1 inhibitors for COVID-19 and anticancer treatmentTanuj Sharma, Tanmoy Mondal, Venu Venkatarame Gowda Saralamma, et al.Pageof 932