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Journal of Biomolecular Structure & Dynamics|May 29, 2020
Quantitative structure-activity relationships of xanthen-3-one and xanthen-1,8-dione derivatives and design of new compounds with enhanced antiproliferative activity on HeLa cervical cancer cellsSelma Zukić, Slavica Oljacic, Katarina Nikolic, et al.Journal of Biomolecular Structure & Dynamics|May 29, 2020
Synthesis, molecular modelling, FT-IR, Raman and NMR characterization, molecular docking and ADMET study of new nickel(II) complex with an N4-tetradentate thiosemicarbazoneSongül Eğlence-Bakır, Sefa Celik, Musa Şahin, et al.Journal of Biomolecular Structure & Dynamics|May 29, 2020
Ruthenium complexes with mono- or bis-heterocyclic chelates: DNA/BSA binding, antioxidant and anticancer studiesSanam Maikoo, Abir Chakraborty, Nyeleti Vukea, et al.Journal of Biomolecular Structure & Dynamics|May 21, 2021
Structural characterization of cassava linamarase-linamarin enzyme complex: an integrated computational approachL Paul, D M Shadrack, C N Mudogo, et al.Journal of Biomolecular Structure & Dynamics|May 21, 2021
Proposition of a new allosteric binding site for potential SARS-CoV-2 3CL protease inhibitors by utilizing molecular dynamics simulations and ensemble dockingJurica Novak, Hrvoje Rimac, Shivananda Kandagalla, et al.Journal of Biomolecular Structure & Dynamics|May 20, 2021
Marine algal antagonists targeting 3CL protease and spike glycoprotein of SARS-CoV-2: a computational approach for anti-COVID-19 drug discoveryMalaisamy Arunkumar, Sathaiah Gunaseelan, Manikka Kubendran Aravind, et al.Journal of Biomolecular Structure & Dynamics|May 24, 2021
Permeation selectivity of pristine and vacancy defected hexagonal boron membranes for alkaline earth metal and ionsSajida Munsif, Khurshid AyubJournal of Biomolecular Structure & Dynamics|May 25, 2021
Structurally disordered C-terminal residues of GTP cyclohydrolase II are essential for its enzymatic activitySavita Yadav, Ranajit Nivrutti Shinde, Suruchi Singh, et al.Journal of Biomolecular Structure & Dynamics|August 13, 2021
Identification of miRNAs and related hub genes associated with the triple negative breast cancer using integrated bioinformatics analysis and in vitro approachMohd Shuaib, Kumari Sunita Prajapati, Atul Kumar Singh, et al.Journal of Biomolecular Structure & Dynamics|August 2, 2021
Identification of the structural features of quinazoline derivatives as EGFR inhibitors using 3D-QSAR modeling, molecular docking, molecular dynamics simulations and free energy calculationsFangfang Wang, Wei Yang, Hongping Liu, et al.Pageof 930