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Madhusmita Rout, Suchanda Dey, Sarbani Mishra, Sunita Panda, Mahender Kumar Singh, Rohan Sinha, Budheswar Dehury & Sanghamitra Pati. (2023) Machine learning and classical MD simulation to identify inhibitors against the P37 envelope protein of monkeypox virus. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-14.
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Suchanda Dey, Madhusmita Rout, Sanghamitra Pati, Mahender Kumar Singh, Budheswar Dehury & Enketeswara Subudhi. (2023) All-atoms molecular dynamics study to screen potent efflux pump inhibitors against KpnE protein of Klebsiella pneumoniae. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-15.
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Heena Gautam, Ved Vrat Verma, Syed Akhtar Husain & Mausumi Bharadwaj. (2023) Forecasting most deleterious nsSNPs in human TLR9 gene and their cumulative impact on biophysical features of the protein using in silico approaches. Systems Biology in Reproductive Medicine 69:2, pages 112-128.
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Dharmendra Kumar Yadav, Surendra Kumar, Eun-Ha Choi & Mi-Hyun Kim. (2021) Electric-field-induced electroporation and permeation of reactive oxygen species across a skin membrane. Journal of Biomolecular Structure and Dynamics 39:4, pages 1343-1353.
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Surendra Kumar, Rashmi Rana & Dharmendra K. Yadav. (2021) Atomic-scale modeling of the effect of lipid peroxidation on the permeability of reactive species. Journal of Biomolecular Structure and Dynamics 39:4, pages 1284-1294.
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Articles from other publishers (14)
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Mahvash Farajzadeh-Dehkordi, Ladan Mafakher, Abbas Harifi, Fatemeh Samiee-Rad & Babak Rahmani. (2023) Computational analysis of the functional and structural impact of the most deleterious missense mutations in the human Protein C. PLOS ONE 18:11, pages e0294417.
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Shivani Thakur, Rajaneesh Kumar Verma, Kasper Planeta Kepp & Rukmankesh Mehra. (2023) Modelling SARS-CoV-2 spike-protein mutation effects on ACE2 binding. Journal of Molecular Graphics and Modelling 119, pages 108379.
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Lin Chen, Xu Huang, Yufei Li, Bing Zhao, Min Liang & Ruige Wang. (2023) Structural and energetic basis of interaction between human estrogen-related receptor γ and environmental endocrine disruptors from multiple molecular dynamics simulations and free energy predictions. Journal of Hazardous Materials 443, pages 130174.
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Muhammad Suleman, Syeda Umme-I-Hani, Muhammad Salman, Mohammed Aljuaid, Abbas Khan, Arshad Iqbal, Zahid Hussain, Syed Shujait Ali, Liaqat Ali, Hassan Sher, Yasir Waheed & Dong-Qing Wei. (2022) Sequence-structure functional implications and molecular simulation of high deleterious nonsynonymous substitutions in IDH1 revealed the mechanism of drug resistance in glioma. Frontiers in Pharmacology 13.
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Yanshuang Shi, Mengke Sheng, Qing Zhou, Yuyao Liao, Lijing Lv, Jiaqi Yang, Xinhui Peng, Shuai Cen, XingXing Dai & Xinyuan Shi. (2022) Construction of the small intestine on molecular dynamics simulation and preliminary exploration of drug intestinal absorption prediction. Computational Biology and Chemistry 99, pages 107724.
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Salvatore G. De-Simone, Paloma Napoleão-Pêgo, Priscila S. Gonçalves, Guilherme C. Lechuga, Arnaldo MandonadoJr.Jr., Carlos Graeff-Teixeira & David W. ProvanceJr.Jr.. (2022) Angiostrongylus cantonensis an Atypical Presenilin: Epitope Mapping, Characterization, and Development of an ELISA Peptide Assay for Specific Diagnostic of Angiostrongyliasis. Membranes 12:2, pages 108.
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Bijay Kumar Behera, Janmejay Parhi, Budheswar Dehury, Ajaya Kumar Rout, Ananya Khatei, Asem Lembika Devi & Sagar Chandra Mandal. (2022) Molecular characterization and structural dynamics of Aquaporin1 from walking catfish in lipid bilayers. International Journal of Biological Macromolecules 196, pages 86-97.
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Ángel Santiago, Dulce C. Guzmán-Ocampo, Rodrigo Aguayo-Ortiz & Laura Dominguez. (2021) Characterizing the Chemical Space of γ-Secretase Inhibitors and Modulators. ACS Chemical Neuroscience 12:15, pages 2765-2775.
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Ajaya Kumar Rout, Varsha Acharya, Diptimayee Maharana, Budheswar Dehury, Sheela Rani Udgata, Rajkumar Jena, Bhaskar Behera, Pranaya Kumar Parida & Bijay Kumar Behera. (2021) Insights into structure and dynamics of extracellular domain of Toll-like receptor 5 in Cirrhinus mrigala (mrigala): A molecular dynamics simulation approach. PLOS ONE 16:1, pages e0245358.
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Budheswar Dehury & Kasper P. Kepp. (2020) Membrane dynamics of γ‐secretase with the anterior pharynx‐defective 1B subunit. Journal of Cellular Biochemistry 122:1, pages 69-85.
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Rukmankesh Mehra & Kasper P. Kepp. (2020) Identification of Structural Calcium Binding Sites in Membrane-Bound Presenilin 1 and 2. The Journal of Physical Chemistry B 124:23, pages 4697-4711.
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Anupamjeet Kaur, Suniba Shuaib, Deepti Goyal & Bhupesh Goyal. (2020)
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Arun Prasad Pandurangan & Tom L. Blundell. (2019) Prediction of impacts of mutations on protein structure and interactions: SDM, a statistical approach, and mCSM, using machine learning. Protein Science 29:1, pages 247-257.
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