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Journal of Biomolecular Structure & Dynamics|October 18, 2023
Decoding molecular mechanism of species-selective targeting of fungal versus human HSP90 using multiple replica molecular dynamics simulations and binding free energy calculationsJinying Cheng, Xue Yin, Lulu Wang, et al.Journal of Biomolecular Structure & Dynamics|October 18, 2023
Identifying therapeutic antibacterial peptides against Vibrio cholerae to inhibit the function of Na(+)-translocating NADH-quinone reductaseOthman A S BaothmanJournal of Biomolecular Structure & Dynamics|October 11, 2023
Synthesis, crystal structure, spectroscopic characterization, DFT calculations, Hirshfeld surface analysis, molecular docking, and molecular dynamics simulation investigations of novel pyrazolopyranopyrimidine derivativesYounesse Ait Elmachkouri, Ezaddine Irrou, Aravazhi Amalan Thiruvalluvar, et al.Journal of Biomolecular Structure & Dynamics|October 9, 2023
Immunoinformatics aided designing of a next generation poly-epitope vaccine against uropathogenic Escherichia coli to combat urinary tract infectionsZaara Ishaq, Tahreem Zaheer, Maaz Waseem, et al.Journal of Biomolecular Structure & Dynamics|October 10, 2023
Structure-guided computational insecticide discovery targeting β-N-acetyl-D-hexosaminidase of Ostrinia furnacalisAdeena Tahir, Abdul Rauf Siddiqi, Arooma Maryam, et al.Journal of Biomolecular Structure & Dynamics|September 29, 2023
Genotyping, in silico screening and molecular dynamics simulation of SNPs of MGMT and ERCC1 gene in lung cancer patients treated with platinum-based doublet chemotherapySidhartha Singh, Anu Gupta, Navneet Singh, et al.Journal of Biomolecular Structure & Dynamics|September 30, 2023
Antioxidative and ROS-dependent apoptotic effects of Cuscuta reflexa Roxb. stem against human lung cancer: network pharmacology and in vitro experimental validationAbdelbaset Mohamed Elasbali, Waleed Abu Al-Soud, Afnan Elayyan Mousa Elayyan, et al.Journal of Biomolecular Structure & Dynamics|September 30, 2023
Computational insights of the molecular recognition between volatile molecules and odorant binding proteins from the red palm weevil Rhynchophorus ferrugineusTania Diaz-Vidal, Raúl Balam Martínez-Pérez, Luis Carlos Rosales-RiveraJournal of Biomolecular Structure & Dynamics|September 30, 2023
Pharmacological network study on the effect of 6-gingerol on cervical cancer using computerized databasesFernando Martínez-Esquivias, Juan Manuel Guzmán-Flores, Ismael Fernando Chávez-Díaz, et al.Journal of Biomolecular Structure & Dynamics|September 29, 2023
Design and characterization of a multi-epitope vaccine targeting Chlamydia abortus using immunoinformatics approachNadia Moqbel Hassan Alzubaydi, Zainab Oun Ali, Sura Al-Asadi, et al.Pageof 935