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Journal of Biomolecular Structure & Dynamics|October 28, 2020
Deciphering underlying mechanism of Sars-CoV-2 infection in humans and revealing the therapeutic potential of bioactive constituents from Nigella sativa to combat COVID19: in-silico studyRuchi Jakhmola Mani, Nikita Sehgal, Nitu Dogra, et al.Journal of Biomolecular Structure & Dynamics|October 28, 2020
Structural and functional analysis of Chitinase-IV of Brassica juncea: molecular modeling and dynamic simulation studySelvaraj Ayyamperumal, Dhananjay Jade, Vyshnavi Tallapaneni, et al.Journal of Biomolecular Structure & Dynamics|April 2, 2020
Discovery of small molecule inhibitors through pharmacophore modeling, molecular docking, molecular dynamics simulation and experimental validation against myeloid cell leukemia-1 (Mcl-1)Muhammad R Suleiman, Hanxun Wang, Danxia Huang, et al.Journal of Biomolecular Structure & Dynamics|March 20, 2020
Analyzing organophosphate pesticide-serum albumin binding interaction: a combined STD NMR and molecular docking studyVandana Dahiya, Bibin G Anand, Karunakar Kar, et al.Journal of Biomolecular Structure & Dynamics|March 24, 2020
Molecular dynamics simulations of human α-thrombin in different structural contexts: evidence for an aptamer-guided cooperation between the two exositesRomualdo Troisi, Nicole Balasco, Luigi Vitagliano, et al.Journal of Biomolecular Structure & Dynamics|January 31, 2020
The effect of putrescine on stability and structural properties of bovine serum albuminElham Ziaee, Behzad Shareghi, Sadegh Farhadian, et al.Journal of Biomolecular Structure & Dynamics|January 18, 2020
Application and biomolecular study of functionalized folic acid-dendrimer nanoparticles in drug deliveryP Chanphai, T J Thomas, H A Tajmir-RiahiJournal of Biomolecular Structure & Dynamics|March 29, 2020
Structure-based screening and validation of bioactive compounds as Zika virus methyltransferase (MTase) inhibitors through first-principle density functional theory, classical molecular simulation and QM/MM affinity estimationShiv Bharadwaj, Akhilesh Kumar Rao, Vivek Dhar Dwivedi, et al.Journal of Biomolecular Structure & Dynamics|April 1, 2020
HIV long-term non-progressors share similar features with simian immunodeficiency virus infection of chimpanzeesAyan Roy, Surajit BasakJournal of Biomolecular Structure & Dynamics|August 28, 2020
Targeting homologous recombination (HR) repair mechanism for cancer treatment: discovery of new potential UCHL-3 inhibitors via virtual screening, molecular dynamics and binding mode analysisAmira A Alakhdar, Amr H Saleh, Reem K ArafaPageof 932