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Journal of Biomolecular Structure & Dynamics|November 30, 2018
Reliable structural information for rational design of benzoxazole type potential cholesteryl ester transfer protein (CETP) inhibitors through multiple validated modeling techniquesSk Abdul Amin, Nilanjan Adhikari, Shovanlal Gayen, et al.Journal of Biomolecular Structure & Dynamics|December 19, 2018
In silico mutagenesis: decreasing the immunogenicity of botulinum toxin type AStanley Evander Emeltan Tjoa, Yoanes Maria Vianney, Sulistyo Emantoko Dwi PutraJournal of Biomolecular Structure & Dynamics|December 19, 2018
Alizarin interaction with sickle hemoglobin: elucidation of their anti-sickling properties by multi-spectroscopic and molecular modeling techniquesMuntjeeb M Syed, Pooja J Doshi, Mohan V Kulkarni, et al.Journal of Biomolecular Structure & Dynamics|November 23, 2019
Revealing binding selectivity of ligands toward murine double minute 2 and murine double minute X based on molecular dynamics simulations and binding free energy calculationsShuhua Shi, Kai Sui, Weizhe Liu, et al.Journal of Biomolecular Structure & Dynamics|November 23, 2019
Computational insights into the binding pattern of mitochondrial calcium uniporter inhibitor through homology modeling, molecular dynamics simulation, binding free energy prediction and density functional theory calculationNa Duan, Zisen Gao, Baichun Hu, et al.Journal of Biomolecular Structure & Dynamics|December 11, 2019
Discovery of novel serine/threonine protein phosphatase 1 inhibitors from traditional Chinese medicine through virtual screening and biological assaysYehua Zhu, Yi Gao, Xinjie Sun, et al.Journal of Biomolecular Structure & Dynamics|October 31, 2019
Inhibition of copper-induced aggregation of human γD-crystallin by a diimine molecule and investigations on their molecular interactionsShiwani Rana, Anand Babu Velappan, Joy Debnath, et al.Journal of Biomolecular Structure & Dynamics|February 13, 2019
Computational characterization of epitopic region within the outer membrane protein candidate in Flavobacterium columnare for vaccine developmentManojit Bhattacharya, Ramesh Chandra Malick, Niladri Mondal, et al.Journal of Biomolecular Structure & Dynamics|November 30, 2019
Identification of the phospholipid binding regions of the envelope E protein of flaviviruses by molecular dynamicsLaureano E Carpio, José VillalaínJournal of Biomolecular Structure & Dynamics|October 30, 2019
How oncogenic mutations activate human MAP kinase 1 (MEK1): a molecular dynamics simulation studyYe Liu, Jingxuan Zhu, Xiaoqing Guo, et al.Pageof 931