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Journal of Biomolecular Structure & Dynamics|April 25, 2022
Alpha-mangostin as an inhibitor of GSK3β in triple-negative breast cancerCitra Dewi, Adryan Fristiohady, Riezki Amalia, et al.Journal of Biomolecular Structure & Dynamics|October 12, 2021
Probing the intermolecular interactions, binding affinity, charge density distribution and dynamics of silibinin in dual targets AChE and BACE1: QTAIM and molecular dynamics perspectiveKandasamy Saravanan, Srinivasan Sugarthi, Suresh Suganya, et al.Journal of Biomolecular Structure & Dynamics|October 12, 2021
Identification of SARS-CoV-2 RNA dependent RNA polymerase inhibitors using pharmacophore modelling, molecular docking and molecular dynamics simulation approachesHemlata Pundir, Tanuja Joshi, Manish Pant, et al.Journal of Biomolecular Structure & Dynamics|October 18, 2021
Non-bonding energy directed designing of HDAC2 inhibitors through molecular dynamics simulationVarun Dewaker, Pratik Narain Srivastava, Saroj Verma, et al.Journal of Biomolecular Structure & Dynamics|October 18, 2021
Exploring the interaction mechanism between potential inhibitor and multi-target Mur enzymes of mycobacterium tuberculosis using molecular docking, molecular dynamics simulation, principal component analysis, free energy landscape, dynamic cross-correlation matrices, vector movements, and binding free energy calculationMadhulata Kumari, Ruhar Singh, Naidu SubbaraoJournal of Biomolecular Structure & Dynamics|September 29, 2021
In silico integrative analysis for the characterization of LYT1 a unique protein of Trypanosoma cruziMaría Virginia Ramirez-Montoya, Danielle García-Olivares, Héctor Acosta, et al.Journal of Biomolecular Structure & Dynamics|September 30, 2021
Identification of potent inhibitors against transmembrane serine protease 2 for developing therapeutics against SARS-CoV-2Abdulla Al Mamun, Farjana Akter, Maksud Khan, et al.Journal of Biomolecular Structure & Dynamics|January 31, 2022
Excavating phytochemicals from plants possessing antiviral activities for identifying SARS-CoV hemagglutinin-esterase inhibitors by diligent computational workflowChirag N Patel, Dweipayan Goswami, Dharmesh G Jaiswal, et al.Journal of Biomolecular Structure & Dynamics|January 31, 2022
Inhibition and disintegration of Bacillus subtilis biofilm with small molecule inhibitors identified through virtual screening for targeting TasA(28-261), the major protein component of ECMNidhi Verma, Shubham Srivastava, Ruchi Malik, et al.Journal of Biomolecular Structure & Dynamics|January 31, 2022
Investigation of interaction between dexamethasone/pheniramine and trypsin by fluorescence, UV-vis, CD, and molecular dockingFurkan Calapoglu, Selmihan Sahin, Ismail Ozmen, et al.Pageof 930